4-(1-butyl-5-oxopyrrolidine-3-amido)benzoic acid

• ChemBase ID: 58302
• Molecular Formular: C16H20N2O4
• Molecular Mass: 304.341
• Monoisotopic Mass: 304.14230713
• SMILES: C1(C(=O)Nc2ccc(C(=O)O)cc2)CN(C(=O)C1)CCCC
• Canonical SMILES: CCCCN1CC(CC1=O)C(=O)Nc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C16H20N2O4/c1-2-3-8-18-10-12(9-14(18)19)15(20)17-13-6-4-11(5-7-13)16(21)22/h4-7,12H,2-3,8-10H2,1H3,(H,17,20)(H,21,22)
• InChIKey: VVRMSKUHPMVTPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-butyl-5-oxopyrrolidine-3-amido)benzoic acid
• IUPAC Traditional name: 4-(1-butyl-5-oxopyrrolidine-3-amido)benzoic acid
• Synonyms: 4-{[(1-Butyl-5-oxopyrrolidin-3-yl)carbonyl]-amino}benzoic acid

Database IDs

• MDL Number: MFCD15146453
• PubChem SID: 162063065
• PubChem CID: 46318322

CALCULATED PROPERTIES

• Acid pKa: 4.159808
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.081705205
• LogD (pH = 7.4): -1.6218961
• Log P: 1.4385026
• Molar Refractivity: 82.6476 cm^3
• Polarizability: 30.949007 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false