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Chemical Structure| 16636-51-4 Chemical Structure| 16636-51-4
Chemical Structure| 16636-51-4

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CAS No.: 16636-51-4

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Product Details of [ 16636-51-4 ]

CAS No. :16636-51-4
Formula : C7H13NO2
M.W : 143.18
SMILES Code : N[C@H]1CCC[C@H](C1)C(O)=O
MDL No. :MFCD11042667
Boiling Point : No data available
InChI Key :CKTUXQBZPWBFDX-RITPCOANSA-N
Pubchem ID :3082488

Safety of [ 16636-51-4 ]

GHS Pictogram:
Signal Word:Warning
Hazard Statements:H315-H319-H335
Precautionary Statements:P261-P305+P351+P338

Calculated chemistry of [ 16636-51-4 ] Show Less

Physicochemical Properties

Num. heavy atoms 10
Num. arom. heavy atoms 0
Fraction Csp3 0.86
Num. rotatable bonds 1
Num. H-bond acceptors 3.0
Num. H-bond donors 2.0
Molar Refractivity 38.13
TPSA ?

Topological Polar Surface Area: Calculated from
Ertl P. et al. 2000 J. Med. Chem.

63.32 ?2

Lipophilicity

Log Po/w (iLOGP)?

iLOGP: in-house physics-based method implemented from
Daina A et al. 2014 J. Chem. Inf. Model.

1.16
Log Po/w (XLOGP3)?

XLOGP3: Atomistic and knowledge-based method calculated by
XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry

-2.19
Log Po/w (WLOGP)?

WLOGP: Atomistic method implemented from
Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.

0.59
Log Po/w (MLOGP)?

MLOGP: Topological method implemented from
Moriguchi I. et al. 1992 Chem. Pharm. Bull.
Moriguchi I. et al. 1994 Chem. Pharm. Bull.
Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.

0.35
Log Po/w (SILICOS-IT)?

SILICOS-IT: Hybrid fragmental/topological method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

0.18
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

0.02

Water Solubility

Log S (ESOL):?

ESOL: Topological method implemented from
Delaney JS. 2004 J. Chem. Inf. Model.

0.72
Solubility 748.0 mg/ml ; 5.22 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Highly soluble
Log S (Ali)?

Ali: Topological method implemented from
Ali J. et al. 2012 J. Chem. Inf. Model.

1.39
Solubility 3530.0 mg/ml ; 24.6 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Highly soluble
Log S (SILICOS-IT)?

SILICOS-IT: Fragmental method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

-0.08
Solubility 120.0 mg/ml ; 0.839 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Soluble

Pharmacokinetics

GI absorption?

Gatrointestinal absorption: according to the white of the BOILED-Egg

 High
BBB permeant?

BBB permeation: according to the yolk of the BOILED-Egg

 No
P-gp substrate?

P-glycoprotein substrate: SVM model built on 1033 molecules (training set)
and tested on 415 molecules (test set)
10-fold CV: ACC=0.72 / AUC=0.77
External: ACC=0.88 / AUC=0.94

 No
CYP1A2 inhibitor?

Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.83 / AUC=0.90
External: ACC=0.84 / AUC=0.91

 No
CYP2C19 inhibitor?

Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.80 / AUC=0.86
External: ACC=0.80 / AUC=0.87

 No
CYP2C9 inhibitor?

Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set)
and tested on 2075 molecules (test set)
10-fold CV: ACC=0.78 / AUC=0.85
External: ACC=0.71 / AUC=0.81

 No
CYP2D6 inhibitor?

Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set)
and tested on 1068 molecules (test set)
10-fold CV: ACC=0.79 / AUC=0.85
External: ACC=0.81 / AUC=0.87

 No
CYP3A4 inhibitor?

Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set)
and tested on 2579 molecules (test set)
10-fold CV: ACC=0.77 / AUC=0.85
External: ACC=0.78 / AUC=0.86

 No
Log Kp (skin permeation)?

Skin permeation: QSPR model implemented from
Potts RO and Guy RH. 1992 Pharm. Res.

-8.73 cm/s

Druglikeness

Lipinski?

Lipinski (Pfizer) filter: implemented from
Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev.
MW ≤ 500
MLOGP ≤ 4.15
N or O ≤ 10
NH or OH ≤ 5

 0.0
Ghose?

Ghose filter: implemented from
Ghose AK. et al. 1999 J. Comb. Chem.
160 ≤ MW ≤ 480
-0.4 ≤ WLOGP ≤ 5.6
40 ≤ MR ≤ 130
20 ≤ atoms ≤ 70

 None
Veber?

Veber (GSK) filter: implemented from
Veber DF. et al. 2002 J. Med. Chem.
Rotatable bonds ≤ 10
TPSA ≤ 140

 0.0
Egan?

Egan (Pharmacia) filter: implemented from
Egan WJ. et al. 2000 J. Med. Chem.
WLOGP ≤ 5.88
TPSA ≤ 131.6

 0.0
Muegge?

Muegge (Bayer) filter: implemented from
Muegge I. et al. 2001 J. Med. Chem.
200 ≤ MW ≤ 600
-2 ≤ XLOGP ≤ 5
TPSA ≤ 150
Num. rings ≤ 7
Num. carbon > 4
Num. heteroatoms > 1
Num. rotatable bonds ≤ 15
H-bond acc. ≤ 10
H-bond don. ≤ 5

 2.0
Bioavailability Score?

Abbott Bioavailability Score: Probability of F > 10% in rat
implemented from
Martin YC. 2005 J. Med. Chem.

0.55

Medicinal Chemistry

PAINS?

Pan Assay Interference Structures: implemented from
Baell JB. & Holloway GA. 2010 J. Med. Chem.

0.0 alert
Brenk?

Structural Alert: implemented from
Brenk R. et al. 2008 ChemMedChem

0.0 alert: heavy_metal
Leadlikeness?

Leadlikeness: implemented from
Teague SJ. 1999 Angew. Chem. Int. Ed.
250 ≤ MW ≤ 350
XLOGP ≤ 3.5
Num. rotatable bonds ≤ 7

 No; 1 violation:MW<1.0
Synthetic accessibility?

Synthetic accessibility score: from 1 (very easy) to 10 (very difficult)
based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties,
trained on 12'782'590 molecules and tested on 40 external molecules (r2 = 0.94)

 2.16

Application In Synthesis [ 16636-51-4 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Upstream synthesis route of [ 16636-51-4 ]
  • Downstream synthetic route of [ 16636-51-4 ]

[ 16636-51-4 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 24424-99-5 ]
  • [ 16636-51-4 ]
  • [ 334932-13-7 ]
YieldReaction ConditionsOperation in experiment
100%
Stage #1: With sodium hydroxide In 1,4-dioxane; water at 20℃;
Stage #2: With hydrogenchloride; water In 1,4-dioxane		 Step 1 : 3-(|[(1 ,1-dimethylethyl)oxylcarbonyl}amino)cvclohexanecarboxylic acid; To a suspension of 3-aminocyclohexanecarboxylic acid (10 g, 69.8 mmol) in 1 ,4- Dioxane (100.0 ml.) was added 1 N NaOH (41.9 ml, 105 mmol). After stirring for 10 minutes, the mixture turned to a clear solution and bis(1 ,1-dimethylethyl) dicarbonate (21.08 ml, 91 mmol) was added to the reaction. The reaction was stirred at room temperature overnight. The resulting solids were vacuum filtered and then redissolved in water (150 ml_). The aqueous material was made acidic (pH 4) with 3N HCI, and then extracted (2 x100 ml_) with DCM. The organics were dried over Na2SU4 and evacuated to yield the title compound as a white powder (17.0 g, 100percent).
97%
Stage #1: With N-ethyl-N,N-diisopropylamine In tetrahydrofuran; water at 20℃; for 3 h;
Stage #2: With hydrogenchloride; water In tetrahydrofuran		 3-(tert-Butoxycarbonyl)cyclohexanecarboxylic acid. A mixture of 3- aminocyclohexanecarboxylic acid (25 g, 175 mmol), di-tert-butyl dicarbonate (49.5 g, 227 mmol), diisopropylethylamine (34 ml, 193 mmol), THF (100 ml), and water (100 ml) was stirred at room temperature for 3 hours. The reaction mixture was concentrated to about one half of the initial volume and 35 ml of 6 M hydrochloric acid was added. The resulting mixture was extracted with 300 ml of MTBE. The organic extract was dried over anhydrous magnesium sulfate, concentrated in vacuum and dried in high vacuum at 450C to provide the desired product was as a white solid (41.4 g, 97percent).
83% With sodium hydroxide In water at 20℃; for 3 h; sodium hydroxide (1.6 g, 40.00 mmol, 2.00 eq.) and Boc2O (5.232 g, 24.00 mmol, 1.20 eq.) were added to a solution of 3-aminocyclohexane-1-carboxylic acid (2.86 g, 19.97 mmol, 1.00 eq.) in water (50 mL) and the mixture was stirred for 3 hours at room temperature. The solids were collectedby filtration to give 4.048 g (83percent) of 3-[[(tert-butoxy)carbonyl]amino]cyclohexane-1- carboxylic acid as a white solid. LC-MS (ES, m/z): [M+H] = 244.1.
83% With sodium hydroxide In water at 20℃; for 3 h; sodium hydroxide (1.6 g, 40.00 mmol, 2.00 eq.) and Boc20 (5.232 g, 24.00 mmol, 1.20 eq.) were added to a solution of 3-aminocyclohexane-l-carboxylic acid (2.86 g, 19.97 mmol, 1.00 eq.) in water (50 mL) and the mixture was stirred for 3 hours at room temperature. The solids were collected by filtration to give 4.048 g (83percent) of 3-[[(tert-butoxy)carbonyl]amino]cyclohexane-l- carboxylic acid as a white solid. LC-MS (ES, m/z): [M+H]+ = 244.1.
82% With sodium hydroxide In 1,4-dioxane at 20℃; for 24 h; Inert atmosphere To a stirred solution of 3-aminocyclohexanecarboxylic acid (5 g, 34.92 mmol), in 1, 4-dioxane (50 mL) was added sodium hydroxide and stirred the reaction mixture at room temperature for 24h. The progress of the reaction was monitored by TLC. Reaction mixture was cooled to 0°C then added iN HC1 to adjustthe p” to 4,the solid precipitates were filtered and washed with water (100 mL) dried under vacuum togive 3-(tert-butoxycarbonylamino) cyclohexane carboxylic acid (7.0 g, 82percent) as white coloursolid. ‘HNIVIR (400 MHz, DMSO-d6) ? 0.985-1.3(m, 4H), 1.39 (s, 9H), 1.6-1.8 (m, 3H), 1.9-2.0 (m, 1H), 2.2-2.4(m, 1H),3.15-3.3 (m, 1H),6.73-6.75(d,J=8.0 Hz, 1H), 12.04(s, 1H).LC-MSm/z(M+H): 144.05
76% With sodium hydroxide In dioxane-H2O A.
3-[(tert-Butoxycarbonyl)amino]cyclohexanecarboxylic acid
To a suspension of 3-aminocyclohexanecarboxylic acid (0.72 g, 5.0 mmol) in dioxane-H2O (10 mL-5 mL) were added 1N aqueous NaOH (5.0 mL, 5.0 mmol) and di-tert-butyl dicarbonate (1.2g, 5.3 mmol) at 0° C.
The mixture was stirred for 1 day at room temperature, and concentrated in vacuo.
The residue was diluted with H2O, acidified with 10percent aqueous citric acid, and extracted with AcOEt.
The extract was dried over MgSO4, and filtered.
Removal of solvent gave a product (0.97g, 76percent) as a white solid.
1H-NMR (CDCl3) 67: 4.55-4.40 (1H, m), 3.55-3.35 (1H, m), 2.50-2.20 (2H, m), 2.03-1.80 (3H, m), 1.44 (9H, s), 1.40-0.95 (4H, m).

References: [1] Patent: WO2009/49157, 2009, A1, . Location in patent: Page/Page column 53.
[2] Patent: WO2008/75196, 2008, A1, . Location in patent: Page/Page column 83.
[3] Patent: WO2015/196071, , A1, . Location in patent: Paragraph 0634[3] Patent: , 2015, , . Location in patent: Paragraph 0634.
[5] Patent: WO2017/40606, 2017, A1, . Location in patent: Paragraph 0583.
[6] Patent: WO2017/222466, 2017, A1, . Location in patent: Page/Page column 9; 137; 138.
[7] Patent: US2002/128271, 2002, A1, .
[8] Patent: EP1213289, 2002, A1, . Location in patent: Page 14.
[9] Journal of Medicinal Chemistry, 2006, vol. 49, # 14, p. 4409 - 4424.
[10] Patent: US2003/100576, 2003, A1, .
[11] Patent: US6562811, 2003, B1, .
  • 2
  • [ 34619-03-9 ]
  • [ 16636-51-4 ]
  • [ 334932-13-7 ]
YieldReaction ConditionsOperation in experiment
93% With sodium hydroxide In 1,4-dioxane; water A solution of 3-aminocyclohexanecarboxylic acid (1.005 g, 7.02 mmol) in a mixture of a 2N-aqueous sodium hydroxide solution (14 ml, 28 mmol) and 1,4-dioxane (15 ml) was cooled on a water bath, and di-tert-butyl dicarbonate (3.25 ml, 14.1 mmol) was added thereto and stirred overnight. The resulting solution was diluted with water and washed with diethyl ether, and the aqueous layer was adjusted to pH 6 to 7 with 1N-hydrochloric acid and then to pH 2 to 3 with a 5percent-aqueous potassium hydrogensulfate solution. The aqueous layer was extracted three times with ethyl acetate, and the extract solution was washed with a saturated aqueous sodium chloride solution and dried over anhydrous magnesium sulfate. The solvent was distilled off under reduced pressure to obtain 3-[(tert-butoxycarbonyl)amino]cyclohexanecarboxylic acid (1.587 g, 93percent).
References: [1] Patent: EP1403255, 2004, A1, . Location in patent: Page 76.
 

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