methyl 2-[(2S,3R)-1-benzhydryl-2-cyano-5-oxopyrrolidin-3-yl]acetate

C21H20N2O3 — CID 125491976

IUPACmethyl 2-[(2S,3R)-1-benzhydryl-2-cyano-5-oxopyrrolidin-3-yl]acetate
SMILESCOC(=O)C[C@H]1CC(=O)N(C(c2ccccc2)c2ccccc2)[C@@H]1C#N
InChIInChI=1S/C21H20N2O3/c1-26-20(25)13-17-12-19(24)23(18(17)14-22)21(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-11,17-18,21H,12-13H2,1H3/t17-,18-/m1/s1
InChIKeyTWDJSJZHDSTGOL-QZTJIDSGSA-N
MW348.40 g/mol
LogP3.08
Rot. Bonds5

About methyl 2-[(2S,3R)-1-benzhydryl-2-cyano-5-oxopyrrolidin-3-yl]acetate

methyl 2-[(2S,3R)-1-benzhydryl-2-cyano-5-oxopyrrolidin-3-yl]acetate (PubChem CID 125491976) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is methyl 2-[(2S,3R)-1-benzhydryl-2-cyano-5-oxopyrrolidin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S,3R)-1-benzhydryl-2-cyano-5-oxopyrrolidin-3-yl]acetate
PubChem CID125491976
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Namemethyl 2-[(2S,3R)-1-benzhydryl-2-cyano-5-oxopyrrolidin-3-yl]acetate
SMILESCOC(=O)C[C@H]1CC(=O)N(C(c2ccccc2)c2ccccc2)[C@@H]1C#N
InChIInChI=1S/C21H20N2O3/c1-26-20(25)13-17-12-19(24)23(18(17)14-22)21(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-11,17-18,21H,12-13H2,1H3/t17-,18-/m1/s1
InChIKeyTWDJSJZHDSTGOL-QZTJIDSGSA-N
XLogP3.08
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[5-oxo-1-[(1R)-1-phenylethyl]pyrrolidin-2-yl]acetate
CID 70631589
methyl (3R,4R)-4-(2-methoxy-2-oxoethyl)-2-oxo-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate
CID 11088469
(3S)-1-benzhydryl-5-oxopyrrolidine-3-carboxylic acid
CID 735290
methyl 2-[(2S,5R)-1-[(1R)-2-hydroxy-1-phenylethyl]-5-(2-methoxy-2-oxoethyl)pyrrolidin-2-yl]acetate
CID 101453198
methyl 4-cyano-3,4-diphenylbutanoate
CID 11780891
2-cyano-4-oxo-N-(1-phenylethyl)azetidine-1-carboxamide
CID 144900037
methyl 5-(2-methoxy-2-oxoethyl)-2-oxo-3-(1-phenylethyl)-1,3-oxazolidine-4-carboxylate
CID 18474853
dimethyl (3R,4R)-3,4-diphenylhexanedioate
CID 10969442
methyl 2-(2-benzylsulfanyl-4-oxoazetidin-1-yl)pentanoate
CID 54548317
ethane;methyl 2-[(2R)-1-benzhydryl-4-(3,3-dimethylbutanoyl)piperazin-2-yl]acetate
CID 178079940
methyl 2-[[5-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]carbamoylamino]acetate
CID 108875961
2-(2-methylazetidin-2-yl)acetic acid;methyl 2-(1-benzhydrylazetidin-2-yl)acetate
CID 70522769

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,3R)-1-benzhydryl-2-cyano-5-oxopyrrolidin-3-yl]acetate?
The IUPAC name of methyl 2-[(2S,3R)-1-benzhydryl-2-cyano-5-oxopyrrolidin-3-yl]acetate (CID 125491976) is methyl 2-[(2S,3R)-1-benzhydryl-2-cyano-5-oxopyrrolidin-3-yl]acetate.
What is the SMILES notation for methyl 2-[(2S,3R)-1-benzhydryl-2-cyano-5-oxopyrrolidin-3-yl]acetate?
The canonical SMILES for methyl 2-[(2S,3R)-1-benzhydryl-2-cyano-5-oxopyrrolidin-3-yl]acetate is COC(=O)C[C@H]1CC(=O)N(C(c2ccccc2)c2ccccc2)[C@@H]1C#N.
What is the InChIKey of methyl 2-[(2S,3R)-1-benzhydryl-2-cyano-5-oxopyrrolidin-3-yl]acetate?
The InChIKey is TWDJSJZHDSTGOL-QZTJIDSGSA-N. The full InChI is InChI=1S/C21H20N2O3/c1-26-20(25)13-17-12-19(24)23(18(17)14-22)21(15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-11,17-18,21H,12-13H2,1H3/t17-,18-/m1/s1.
What are the key properties of methyl 2-[(2S,3R)-1-benzhydryl-2-cyano-5-oxopyrrolidin-3-yl]acetate?
methyl 2-[(2S,3R)-1-benzhydryl-2-cyano-5-oxopyrrolidin-3-yl]acetate has a molecular weight of 348.40 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S,3R)-1-benzhydryl-2-cyano-5-oxopyrrolidin-3-yl]acetate is sourced from PubChem (CID 125491976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).