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Chemical Structure| 870089-49-9 Chemical Structure| 870089-49-9
Chemical Structure| 870089-49-9

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CAS No.: 870089-49-9

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Product Details of [ 870089-49-9 ]

CAS No. :870089-49-9
Formula : C10H17NO3
M.W : 199.25
SMILES Code : O=C(N1CC(C(C)=O)C1)OC(C)(C)C
MDL No. :MFCD18073441
InChI Key :KRFZYPWUCOYOML-UHFFFAOYSA-N
Pubchem ID :59841137

Safety of [ 870089-49-9 ]

GHS Pictogram:
Signal Word:Warning
Hazard Statements:H302-H315-H319
Precautionary Statements:P261-P305+P351+P338

Calculated chemistry of [ 870089-49-9 ] Show Less

Physicochemical Properties

Num. heavy atoms 14
Num. arom. heavy atoms 0
Fraction Csp3 0.8
Num. rotatable bonds 4
Num. H-bond acceptors 3.0
Num. H-bond donors 0.0
Molar Refractivity 56.79
TPSA ?

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

46.61 ?2

Lipophilicity

Log Po/w (iLOGP)?

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

2.4
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

0.58
Log Po/w (WLOGP)?

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

1.06
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.

0.76
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

0.89
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

1.14

Water Solubility

Log S (ESOL):?

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

-1.18
Solubility 13.3 mg/ml ; 0.0666 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.

-1.13
Solubility 14.7 mg/ml ; 0.0738 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

-1.06
Solubility 17.5 mg/ml ; 0.0879 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.

-7.1 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

 1.0
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)

 2.05

Application In Synthesis of [ 870089-49-9 ]

* 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 [ 870089-49-9 ]
  • Downstream synthetic route of [ 870089-49-9 ]

[ 870089-49-9 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 820971-67-3 ]
  • [ 75-16-1 ]
  • [ 870089-49-9 ]
YieldReaction ConditionsOperation in experiment
93%
Stage #1: at 0 - 20℃; for 3.66667 h;
Stage #2: at 0℃; 		B.
Preparation of tert-butyl 3-acetylazetidine-1-carboxylate (C56).
A solution of C55 (27.1 g, 0.111 mol) in THF (200 mL) was added drop-wise to a 1.4M solution of methylmagnesium bromide in a mixture of THF and toluene (25:75) (99.0 mL, 0.139 mol) over 40 mins, while the reaction temp was kept at about 0° C.
After completion of the addition, the mixture was stirred at 10-15° C. for 2 hours, followed by 1 h at room temp.
The reaction mixture was cooled to 0° C. and quenched with a 10percent aqueous citric acid solution (150 mL).
The organic layer was separated, and the aqueous layer was extracted with EtOAc (2*300 mL).
The combined organic layers were washed with saturated aqueous sodium chloride solution (2*250 mL), and dried over sodium sulfate.
Filtration and removal of solvent gave a residue, which was purified by silica gel chromatography (Eluant: chloroform) to afford C56. Yield: 20.6 g, 0.10 mol, 93percent. 1H NMR (400 MHz, CDCl3): δ 4.04-4.02 (m, 4H), 3.43-3.35 (m, 1H), 2.16 (s, 3H), 1.42 (s, 9H).
93.4%
Stage #1: at 0 - 20℃; for 3.66667 h;
Stage #2: With water; citric acid In tetrahydrofuran; toluene at 0℃; 		Preparation 85 tert-Butyl 3-acetylazetidine-1 -carboxylate; A solution of tert-butyl 3-(methoxy(methyl)carbamoyl)azetidine-1-carboxylate (Preparation 84, 27.1 g, 0.111 mol) in tetrahydrofuran (20OmL) was added dropwise to a 1.4 M solution of methylmagnesium bromide in a 25:75 mixture of tetrahydrofuran and toluene (99.0 mL, 0.139 mol, 1.25 eq) over 40 minutes. The reaction temperature was kept at ~0°C. After the addition, the mixture was stirred at 10-150C for 2 hours and then at room temperature for 1 hour. The mixture was cooled to 00C and 10percent aqueous citric acid (15OmL) was added. The organic layer was separated and the aqueous layer was extracted with ethyl acetate (60OmL). The organic layers were combined, washed with brine (50OmL) and dried using anhydrous sodium sulfate to give a residue which was purified by chromatography on silica gel, eluting with chloroform, to afford the title compound (20.6 g, 93.4percent).1H NMR (400 MHz, CDCI3): δ = 4.04-4.02 (m, 4H), 3.43-3.35 (m, 1 H), 2.16 (s, 3H), 1.42 (s, 9H) ppm.
77% at 0 - 20℃; for 17 h; Methylmagnesium bromide (3M solution in THF, 10.4 mL, 31.3 mmol) was added dropwise to a cooled (0° C.) solution of tert-butyl 3-(methoxy(methyl)carbamoyl)azetidine-1-carboxylate (87a, 5.1 g, 20.88 mmol) in anhydrous THF (100 mL). Stirring was continued at 0° C. for one hour, then at room temperature for 16 hours. The mixture was cooled to 0° C. and quenched with sat. aq. NaHCO3 (35 mL), then extracted with ethyl acetate (3×40 mL). The combined organic extracts were washed with brine (3×40 mL), dried over sodium sulfate, filtered, concentrated, and purified by silica gel chromatography (eluting with petroleum ether/ethyl acetate from 10:1 to 3:1) to give tert-butyl 3-acetylazetidine-1-carboxylate (87b, (3.20 g, 77percent yield) as light yellow oil. 1H NMR (400 MHz, CDCl3) δ 4.05 (d, J=7.6 Hz, 4H), 3.41 (quint, J=7.6 Hz, 1H), 2.18 (s, 3H), 1.43 (s, 9H).
References: [1] Patent: US2010/190771, 2010, A1, . Location in patent: Page/Page column 31-32.
[2] Patent: WO2010/131145, 2010, A1, . Location in patent: Page/Page column 87.
[3] Patent: US2015/361067, 2015, A1, . Location in patent: Paragraph 0621.
[4] Patent: WO2018/137573, 2018, A1, . Location in patent: Page/Page column 65; 66.
[5] Patent: WO2014/173289, 2014, A1, . Location in patent: Paragraph 0296; 0300; 0301.
[6] Patent: TWI602818, 2017, B, . Location in patent: Paragraph 0300; 0301.
  • 2
  • [ 1309208-79-4 ]
  • [ 870089-49-9 ]
YieldReaction ConditionsOperation in experiment
100% With acetic acid In 1,4-dioxane; water at 100 - 110℃; for 0.5 h; Microwave irradiation Step 3: 3-Acetyl-azetidine-l-carboxylic acid tert- butyl esterA solution of 3-(2,2-dimethyl-4,6-dioxo-[l,3]dioxane-5-carbonyl)-azetidine-l- carboxylic acid terf-butyl ester (1.0 g, 3.05 mmol) in a mixture of actic acid (0.5 mL), water 0.25 mL and dioxane (3 mL) was stirred under microwaves at 100°C for 30 minutes. After concentration to dryness, the residue was coeveoparted with dichloromethane (2 x 100 mL). The title product was obtained as a colorless gum (600 mg, 100percent).LCMS (ESI-APCI) m/z 308.2 (M + H)+
70% With acetic acid In 1,4-dioxane; water at 150℃; for 0.5 h; Microwave irradiation To a stirring solution of compound 1 (2.8 g, 8.6 mmol) in dry dioxane (20 mL) was added AcOH (1.5 mL) and H20 (0.75 mL), then stirred at 150 °C for 30 mm with microwave heating.Quenched with water, extracted with EtOAc, concentrated under reduced pressure to obtain cmde product, which was purified by combiflash (methanol:DCM = 1:20) to give compound 2 (1.2 g, 70percent). LC-MS: m/z = 100.0 [M+H-Boc]
References: [1] Patent: WO2011/61214, 2011, A1, . Location in patent: Page/Page column 147-148.
[2] Patent: WO2016/44770, 2016, A1, . Location in patent: Page/Page column 738.
  • 3
  • [ 820971-67-3 ]
  • [ 917-54-4 ]
  • [ 870089-49-9 ]
References: [1] Patent: US2008/58348, 2008, A1, . Location in patent: Page/Page column 13.
  • 4
  • [ 820971-67-3 ]
  • [ 676-58-4 ]
  • [ 870089-49-9 ]
References: [1] Patent: WO2009/45382, 2009, A1, . Location in patent: Page/Page column 53.
  • 5
  • [ 142253-55-2 ]
  • [ 870089-49-9 ]
References: [1] Patent: WO2014/173289, 2014, A1, .
[2] Patent: TWI602818, 2017, B, .
[3] Patent: WO2018/137573, 2018, A1, .
[4] Patent: US2015/361067, 2015, A1, .
[5] Patent: US2008/58348, 2008, A1, .
[6] Patent: WO2011/61214, 2011, A1, .
  • 6
  • [ 24424-99-5 ]
  • [ 870089-49-9 ]
References: [1] Patent: WO2011/61214, 2011, A1, .
 

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