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

C18H15ClN2O2 — CID 59556865

IUPAC4-[(2S,3S)-2-benzyl-3-hydroxy-5-oxopyrrolidin-1-yl]-2-chlorobenzonitrile
SMILESN#Cc1ccc(N2C(=O)C[C@H](O)[C@@H]2Cc2ccccc2)cc1Cl
InChIInChI=1S/C18H15ClN2O2/c19-15-9-14(7-6-13(15)11-20)21-16(17(22)10-18(21)23)8-12-4-2-1-3-5-12/h1-7,9,16-17,22H,8,10H2/t16-,17-/m0/s1
InChIKeyOCLGCRDCKMELOD-IRXDYDNUSA-N
MW326.78 g/mol
LogP2.92
Rot. Bonds3

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

4-[(2S,3S)-2-benzyl-3-hydroxy-5-oxopyrrolidin-1-yl]-2-chlorobenzonitrile (PubChem CID 59556865) has the molecular formula C18H15ClN2O2 and a molecular weight of 326.78 g/mol. Its IUPAC name is 4-[(2S,3S)-2-benzyl-3-hydroxy-5-oxopyrrolidin-1-yl]-2-chlorobenzonitrile.

Molecular Properties

Compound Name4-[(2S,3S)-2-benzyl-3-hydroxy-5-oxopyrrolidin-1-yl]-2-chlorobenzonitrile
PubChem CID59556865
Molecular FormulaC18H15ClN2O2
Molecular Weight326.78 g/mol
Exact Mass326.08
IUPAC Name4-[(2S,3S)-2-benzyl-3-hydroxy-5-oxopyrrolidin-1-yl]-2-chlorobenzonitrile
SMILESN#Cc1ccc(N2C(=O)C[C@H](O)[C@@H]2Cc2ccccc2)cc1Cl
InChIInChI=1S/C18H15ClN2O2/c19-15-9-14(7-6-13(15)11-20)21-16(17(22)10-18(21)23)8-12-4-2-1-3-5-12/h1-7,9,16-17,22H,8,10H2/t16-,17-/m0/s1
InChIKeyOCLGCRDCKMELOD-IRXDYDNUSA-N
XLogP2.92
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.78
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3S)-2-benzyl-3-hydroxy-5-oxopyrrolidin-1-yl]-2-chlorobenzonitrile?
The IUPAC name of 4-[(2S,3S)-2-benzyl-3-hydroxy-5-oxopyrrolidin-1-yl]-2-chlorobenzonitrile (CID 59556865) is 4-[(2S,3S)-2-benzyl-3-hydroxy-5-oxopyrrolidin-1-yl]-2-chlorobenzonitrile.
What is the SMILES notation for 4-[(2S,3S)-2-benzyl-3-hydroxy-5-oxopyrrolidin-1-yl]-2-chlorobenzonitrile?
The canonical SMILES for 4-[(2S,3S)-2-benzyl-3-hydroxy-5-oxopyrrolidin-1-yl]-2-chlorobenzonitrile is N#Cc1ccc(N2C(=O)C[C@H](O)[C@@H]2Cc2ccccc2)cc1Cl.
What is the InChIKey of 4-[(2S,3S)-2-benzyl-3-hydroxy-5-oxopyrrolidin-1-yl]-2-chlorobenzonitrile?
The InChIKey is OCLGCRDCKMELOD-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H15ClN2O2/c19-15-9-14(7-6-13(15)11-20)21-16(17(22)10-18(21)23)8-12-4-2-1-3-5-12/h1-7,9,16-17,22H,8,10H2/t16-,17-/m0/s1.
What are the key properties of 4-[(2S,3S)-2-benzyl-3-hydroxy-5-oxopyrrolidin-1-yl]-2-chlorobenzonitrile?
4-[(2S,3S)-2-benzyl-3-hydroxy-5-oxopyrrolidin-1-yl]-2-chlorobenzonitrile has a molecular weight of 326.78 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3S)-2-benzyl-3-hydroxy-5-oxopyrrolidin-1-yl]-2-chlorobenzonitrile is sourced from PubChem (CID 59556865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).