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Chemical Structure| 116574-71-1 Chemical Structure| 116574-71-1
Chemical Structure| 116574-71-1

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CAS No.: 116574-71-1

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Product Details of [ 116574-71-1 ]

CAS No. :116574-71-1
Formula : C11H21NO3
M.W : 215.29
SMILES Code : O=C(N1CC(CO)CCC1)OC(C)(C)C
MDL No. :MFCD03094733

Safety of [ 116574-71-1 ]

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

Calculated chemistry of [ 116574-71-1 ] Show Less

Physicochemical Properties

Num. heavy atoms 15
Num. arom. heavy atoms 0
Fraction Csp3 0.91
Num. rotatable bonds 4
Num. H-bond acceptors 3.0
Num. H-bond donors 1.0
Molar Refractivity 62.56
TPSA ?

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

49.77 ?2

Lipophilicity

Log Po/w (iLOGP)?

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

2.65
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

1.17
Log Po/w (WLOGP)?

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

1.24
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.

1.15
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

0.93
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

1.43

Water Solubility

Log S (ESOL):?

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

-1.65
Solubility 4.84 mg/ml ; 0.0225 mol/l
Class?

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

Very soluble
Log S (Ali)?

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

-1.81
Solubility 3.33 mg/ml ; 0.0155 mol/l
Class?

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

Very 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

-1.11
Solubility 16.7 mg/ml ; 0.0774 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

 Yes
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.

-6.78 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

 0.0
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)

 2.69

Application In Synthesis of [ 116574-71-1 ]

* 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.

  • Downstream synthetic route of [ 116574-71-1 ]

[ 116574-71-1 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 116574-71-1 ]
  • [ 253177-03-6 ]
YieldReaction ConditionsOperation in experiment
96% With 1H-imidazole; iodine; triphenylphosphine; In benzene; at 20℃; for 3h; Imidazole (1.58 g, 23.2 mmol), triphenylphosphine (6.09 g, 23.2 mmol) and iodine (4.72 g, 18.6 mmol) were added to 1-(tert-butoxycarbonyl)piperidin-3-yl methanol (2.00g, 9.29 mmol) in benzene (50 mL). The mixture was stirred at room temperature for 3 hours. Subsequently, the reactionmixture was filtered through Celite and the solvent was evaporated. Water was added to the residue and the mixture was extracted with ethyl acetate. The extract was washed with brine and was dried over magnesium sulfate, followed by evaporation of the solvent. Purification of the residue by silica gel column chromatography (hexane: ethyl acetate = 20:1 -> 5:1) gave 2.91 g (96%) of the desired compound as a pale yellow oil. 1H NMR (400 MHz, CDCl3) delta 1.19-1.28 (1H, m), 1.40-1.52 (10H, m), 1.61-1.68 (2H, m), 1.91-1.95 (1H, m), 2.54-2.69 (1H, m), 2.79-2.84 (1H, m), 3.08 (2H, d, J = 6.7 Hz), 3.84 (1H, td, J = 13.4, 3.7 Hz), 3.97-4.13 (1H, m). FAB+(m/z): 326 (M+H).
  • 2
  • [ 194726-40-4 ]
  • [ 116574-71-1 ]
YieldReaction ConditionsOperation in experiment
87.1% With sodium tetrahydroborate; ethanol; at 50℃; compound IV 5.42 g (0.025 mol) in step S3, 95% ethanol 23 mL, and sodium borohydride 2.87 g (0.075 mol) was added to the reaction flask, stirred and the reaction temperature was controlled at 50 C.The progress of the reaction was monitored by thin layer chromatography until the compound IV was completely reacted and the reaction was completed;Add hydrochloric acid solution to adjust the pH to 7, and then concentrate under reduced pressure, and extract the organic phase with ethyl acetate.The extract is sequentially passed through saturated sodium bicarbonate,Washed with purified water and saturated aqueous sodium chloride solution, dried over anhydrous sodium sulfate for 24h.After suction filtration, the filtrate was obtained, and the filtrate was evaporated under reduced pressure to give a solvent.The crystals were naturally cooled, suction filtered to obtain a cake, and the cake was recrystallized from n-hexane and dried under reduced pressure at 40 C.(R)-N-tert-butoxycarbonyl-3-hydroxymethylpiperidine (Compound V) product 3.72g,The yield of this step was 87.1% (based on compound IV), and the purity was 98.8% (detected by high performance liquid chromatography).
  • 3
  • [ 116574-71-1 ]
  • [ 140645-24-5 ]
 

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