4-(4-chlorophenyl)-4-oxo-2-(pyrrolidin-1-yl)butanoic acid

• ChemBase ID: 77261
• Molecular Formular: C14H16ClNO3
• Molecular Mass: 281.73474
• Monoisotopic Mass: 281.08187106
• SMILES: N1(C(CC(=O)c2ccc(cc2)Cl)C(=O)O)CCCC1
• Canonical SMILES: O=C(c1ccc(cc1)Cl)CC(C(=O)O)N1CCCC1
• InChI: InChI=1S/C14H16ClNO3/c15-11-5-3-10(4-6-11)13(17)9-12(14(18)19)16-7-1-2-8-16/h3-6,12H,1-2,7-9H2,(H,18,19)
• InChIKey: NJXSBMPAHIMXIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenyl)-4-oxo-2-(pyrrolidin-1-yl)butanoic acid
• IUPAC Traditional name: 4-(4-chlorophenyl)-4-oxo-2-(pyrrolidin-1-yl)butanoic acid
• Synonyms: 4-(4-Chlorophenyl)-4-oxo-2-pyrrolidin-1-ylbutyric acid

Database IDs

• MDL Number: MFCD00954911
• PubChem SID: 162042134
• PubChem CID: 3071816

CALCULATED PROPERTIES

• Acid pKa: 1.1964993
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.3708781
• LogD (pH = 7.4): -0.37599984
• Log P: -0.3708717
• Molar Refractivity: 72.7649 cm^3
• Polarizability: 28.327852 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant