(3S)-1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carbaldehyde

C12H12ClNO2 — CID 97182063

IUPAC(3S)-1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carbaldehyde
SMILESO=C[C@H]1CC(=O)N(Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C12H12ClNO2/c13-11-3-1-9(2-4-11)6-14-7-10(8-15)5-12(14)16/h1-4,8,10H,5-7H2/t10-/m0/s1
InChIKeyHQNJEKGVITWHDD-JTQLQIEISA-N
MW237.69 g/mol
LogP1.89
Rot. Bonds3

About (3S)-1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carbaldehyde

(3S)-1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carbaldehyde (PubChem CID 97182063) has the molecular formula C12H12ClNO2 and a molecular weight of 237.69 g/mol. Its IUPAC name is (3S)-1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carbaldehyde.

Molecular Properties

Compound Name(3S)-1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carbaldehyde
PubChem CID97182063
Molecular FormulaC12H12ClNO2
Molecular Weight237.69 g/mol
Exact Mass237.06
IUPAC Name(3S)-1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carbaldehyde
SMILESO=C[C@H]1CC(=O)N(Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C12H12ClNO2/c13-11-3-1-9(2-4-11)6-14-7-10(8-15)5-12(14)16/h1-4,8,10H,5-7H2/t10-/m0/s1
InChIKeyHQNJEKGVITWHDD-JTQLQIEISA-N
XLogP1.89
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.69
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze (3S)-1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carbaldehyde 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

1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 2739200
1-(1,3-benzodioxol-5-ylmethyl)-5-oxopyrrolidine-3-carbaldehyde
CID 142573811
1-[(4-chlorophenyl)methyl]-4-propan-2-ylpyrrolidin-2-one
CID 23588935
1-[2-(4-formyl-2-oxopyrrolidin-1-yl)ethyl]-5-oxopyrrolidine-3-carbaldehyde
CID 22035597
(4S)-1-benzyl-4-[(1S)-1,2-dihydroxyethyl]pyrrolidin-2-one;(3S)-1-benzyl-5-oxopyrrolidine-3-carbaldehyde
CID 157458587
(3R)-1-[(3-chloro-4-fluorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 94471729
(3S)-1-(2-methylpropyl)-5-oxopyrrolidine-3-carbaldehyde
CID 97182055
1-[(4-chlorophenyl)methyl]-5-oxo-N-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 113183699
4-[4-(4-chlorophenyl)-4-hydroxypiperidine-1-carbonyl]-1-[(4-chlorophenyl)methyl]pyrrolidin-2-one
CID 42656101
1-[(4-chlorophenyl)methyl]-N-(3-hydroxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 42650919
1-[(4-chlorophenyl)methyl]-5-oxo-N-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 113183765
(3R)-N-(3-acetamidophenyl)-1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 29130415

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carbaldehyde?
The IUPAC name of (3S)-1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carbaldehyde (CID 97182063) is (3S)-1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carbaldehyde.
What is the SMILES notation for (3S)-1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carbaldehyde?
The canonical SMILES for (3S)-1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carbaldehyde is O=C[C@H]1CC(=O)N(Cc2ccc(Cl)cc2)C1.
What is the InChIKey of (3S)-1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carbaldehyde?
The InChIKey is HQNJEKGVITWHDD-JTQLQIEISA-N. The full InChI is InChI=1S/C12H12ClNO2/c13-11-3-1-9(2-4-11)6-14-7-10(8-15)5-12(14)16/h1-4,8,10H,5-7H2/t10-/m0/s1.
What are the key properties of (3S)-1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carbaldehyde?
(3S)-1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carbaldehyde has a molecular weight of 237.69 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carbaldehyde is sourced from PubChem (CID 97182063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).