1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid

• ChemBase ID: 72064
• Molecular Formular: C12H12ClNO3
• Molecular Mass: 253.68158
• Monoisotopic Mass: 253.05057093
• SMILES: N1(C(=O)CC(C1)C(=O)O)Cc1ccc(Cl)cc1
• Canonical SMILES: OC(=O)C1CN(C(=O)C1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C12H12ClNO3/c13-10-3-1-8(2-4-10)6-14-7-9(12(16)17)5-11(14)15/h1-4,9H,5-7H2,(H,16,17)
• InChIKey: TUZRKETZXNMRCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
• Synonyms: 1-(4-Chlorobenzyl)-5-oxopyrrolidine-3-carboxylic acid

Database IDs

• CAS Number: 96449-92-2
• MDL Number: MFCD00084925
• PubChem SID: 162037274
• PubChem CID: 2739200

CALCULATED PROPERTIES

• Acid pKa: 3.9930856
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.1648856
• LogD (pH = 7.4): -1.8117864
• Log P: 1.3512366
• Molar Refractivity: 62.6579 cm^3
• Polarizability: 24.308512 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant