1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid

• ChemBase ID: 16677
• Molecular Formular: C12H12ClNO3
• Molecular Mass: 253.68158
• Monoisotopic Mass: 253.05057093
• SMILES: N1(c2cc(c(cc2)C)Cl)CC(CC1=O)C(=O)O
• Canonical SMILES: OC(=O)C1CC(=O)N(C1)c1ccc(c(c1)Cl)C
• InChI: InChI=1S/C12H12ClNO3/c1-7-2-3-9(5-10(7)13)14-6-8(12(16)17)4-11(14)15/h2-3,5,8H,4,6H2,1H3,(H,16,17)
• InChIKey: MYNNLWVFRWATKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
• Synonyms: 1-(3-Chloro-4-methyl-phenyl)-5-oxo-pyrrolidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD01429410
• PubChem SID: 160979984
• PubChem CID: 3148353

CALCULATED PROPERTIES

• Acid pKa: 3.9306486
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.22197486
• LogD (pH = 7.4): -1.3993443
• Log P: 1.7981433
• Molar Refractivity: 62.8641 cm^3
• Polarizability: 24.22862 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false