4-[(2S,3S,4S)-4-benzyl-3-hydroxy-2-methyl-5-oxopyrrolidin-1-yl]-2-chlorobenzonitrile

C19H17ClN2O2 — CID 59556999

IUPAC4-[(2S,3S,4S)-4-benzyl-3-hydroxy-2-methyl-5-oxopyrrolidin-1-yl]-2-chlorobenzonitrile
SMILESC[C@H]1[C@@H](O)[C@H](Cc2ccccc2)C(=O)N1c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C19H17ClN2O2/c1-12-18(23)16(9-13-5-3-2-4-6-13)19(24)22(12)15-8-7-14(11-21)17(20)10-15/h2-8,10,12,16,18,23H,9H2,1H3/t12-,16-,18+/m0/s1
InChIKeyIWBXUEKYWMDNQJ-ULFGMLNVSA-N
MW340.81 g/mol
LogP3.17
Rot. Bonds3

About 4-[(2S,3S,4S)-4-benzyl-3-hydroxy-2-methyl-5-oxopyrrolidin-1-yl]-2-chlorobenzonitrile

4-[(2S,3S,4S)-4-benzyl-3-hydroxy-2-methyl-5-oxopyrrolidin-1-yl]-2-chlorobenzonitrile (PubChem CID 59556999) has the molecular formula C19H17ClN2O2 and a molecular weight of 340.81 g/mol. Its IUPAC name is 4-[(2S,3S,4S)-4-benzyl-3-hydroxy-2-methyl-5-oxopyrrolidin-1-yl]-2-chlorobenzonitrile.

Molecular Properties

Compound Name4-[(2S,3S,4S)-4-benzyl-3-hydroxy-2-methyl-5-oxopyrrolidin-1-yl]-2-chlorobenzonitrile
PubChem CID59556999
Molecular FormulaC19H17ClN2O2
Molecular Weight340.81 g/mol
Exact Mass340.10
IUPAC Name4-[(2S,3S,4S)-4-benzyl-3-hydroxy-2-methyl-5-oxopyrrolidin-1-yl]-2-chlorobenzonitrile
SMILESC[C@H]1[C@@H](O)[C@H](Cc2ccccc2)C(=O)N1c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C19H17ClN2O2/c1-12-18(23)16(9-13-5-3-2-4-6-13)19(24)22(12)15-8-7-14(11-21)17(20)10-15/h2-8,10,12,16,18,23H,9H2,1H3/t12-,16-,18+/m0/s1
InChIKeyIWBXUEKYWMDNQJ-ULFGMLNVSA-N
XLogP3.17
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[(2S,3S,4S)-4-benzyl-3-hydroxy-2-methyl-5-oxopyrrolidin-1-yl]-2-chlorobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-4-[(2S,3S,4S)-3-hydroxy-2,4-dimethyl-5-oxopyrrolidin-1-yl]benzonitrile
CID 59556915
2-chloro-4-[(2S,3S,4S)-2-ethyl-3-hydroxy-4-methyl-5-oxopyrrolidin-1-yl]benzonitrile
CID 59557018
2-chloro-4-(((S)-1-((S)-2-hydroxypropanoyl)pyrrolidin-3-yl)(2-methylbenzyl)amino)benzonitrile
CID 46224673
2-chloro-4-[(4S,5S)-4-hydroxy-3,3,5-trimethyl-2-oxopyrrolidin-1-yl]benzonitrile
CID 59556904
2-chloro-4-[(2S,3R)-2-ethyl-3-hydroxy-5-oxopyrrolidin-1-yl]benzonitrile
CID 59556937
2-chloro-4-[(4R,5S)-3,3-difluoro-4-hydroxy-5-methyl-2-oxopyrrolidin-1-yl]benzonitrile
CID 59556948
2-chloro-4-[(3S,4S,5S)-3-ethyl-4-hydroxy-5-methyl-2-oxopyrrolidin-1-yl]benzonitrile
CID 59556953
2-chloro-4-[(2S,3S)-2-ethyl-3-hydroxy-5-oxopyrrolidin-1-yl]-3-methylbenzonitrile
CID 59556967
2-chloro-4-[(2S,3S)-3-hydroxy-2-methyl-5-oxopyrrolidin-1-yl]benzonitrile
CID 59556969
2-chloro-4-[(2S,3S)-2-ethyl-3-hydroxy-5-oxopyrrolidin-1-yl]benzonitrile
CID 59556985
2-chloro-4-[(2S,3S)-3-hydroxy-2,3-dimethyl-5-oxopyrrolidin-1-yl]benzonitrile
CID 59557020
2-chloro-4-[(4S,5S)-4-hydroxy-5-methyl-2-oxopyrrolidin-1-yl]-3-methylbenzonitrile
CID 59557024

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3S,4S)-4-benzyl-3-hydroxy-2-methyl-5-oxopyrrolidin-1-yl]-2-chlorobenzonitrile?
The IUPAC name of 4-[(2S,3S,4S)-4-benzyl-3-hydroxy-2-methyl-5-oxopyrrolidin-1-yl]-2-chlorobenzonitrile (CID 59556999) is 4-[(2S,3S,4S)-4-benzyl-3-hydroxy-2-methyl-5-oxopyrrolidin-1-yl]-2-chlorobenzonitrile.
What is the SMILES notation for 4-[(2S,3S,4S)-4-benzyl-3-hydroxy-2-methyl-5-oxopyrrolidin-1-yl]-2-chlorobenzonitrile?
The canonical SMILES for 4-[(2S,3S,4S)-4-benzyl-3-hydroxy-2-methyl-5-oxopyrrolidin-1-yl]-2-chlorobenzonitrile is C[C@H]1[C@@H](O)[C@H](Cc2ccccc2)C(=O)N1c1ccc(C#N)c(Cl)c1.
What is the InChIKey of 4-[(2S,3S,4S)-4-benzyl-3-hydroxy-2-methyl-5-oxopyrrolidin-1-yl]-2-chlorobenzonitrile?
The InChIKey is IWBXUEKYWMDNQJ-ULFGMLNVSA-N. The full InChI is InChI=1S/C19H17ClN2O2/c1-12-18(23)16(9-13-5-3-2-4-6-13)19(24)22(12)15-8-7-14(11-21)17(20)10-15/h2-8,10,12,16,18,23H,9H2,1H3/t12-,16-,18+/m0/s1.
What are the key properties of 4-[(2S,3S,4S)-4-benzyl-3-hydroxy-2-methyl-5-oxopyrrolidin-1-yl]-2-chlorobenzonitrile?
4-[(2S,3S,4S)-4-benzyl-3-hydroxy-2-methyl-5-oxopyrrolidin-1-yl]-2-chlorobenzonitrile has a molecular weight of 340.81 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3S,4S)-4-benzyl-3-hydroxy-2-methyl-5-oxopyrrolidin-1-yl]-2-chlorobenzonitrile is sourced from PubChem (CID 59556999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).