2-(4-chlorophenyl)-1-methyl-5-oxopyrrolidine-3-carboxylic acid

• ChemBase ID: 123966
• Molecular Formular: C12H12ClNO3
• Molecular Mass: 253.68158
• Monoisotopic Mass: 253.05057093
• SMILES: C1(C(N(C(=O)C1)C)c1ccc(cc1)Cl)C(=O)O
• Canonical SMILES: OC(=O)C1CC(=O)N(C1c1ccc(cc1)Cl)C
• InChI: InChI=1S/C12H12ClNO3/c1-14-10(15)6-9(12(16)17)11(14)7-2-4-8(13)5-3-7/h2-5,9,11H,6H2,1H3,(H,16,17)
• InChIKey: RUANRJGGZNVVBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)-1-methyl-5-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 2-(4-chlorophenyl)-1-methyl-5-oxopyrrolidine-3-carboxylic acid
• Synonyms: 2-(4-chlorophenyl)-1-methyl-5-oxopyrrolidine-3-carboxylic acid

Database IDs

• PubChem SID: 162218319
• PubChem CID: 23345255

CALCULATED PROPERTIES

• Acid pKa: 3.9783957
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.11923177
• LogD (pH = 7.4): -1.7603272
• Log P: 1.4110036
• Molar Refractivity: 62.3281 cm^3
• Polarizability: 24.307962 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

InterBioScreen - BB_SC-8204

Isomers (5:1)