4-{[2-(pyrrolidin-1-yl)phenyl]carbamoyl}butanoic acid

• ChemBase ID: 11516
• Molecular Formular: C15H20N2O3
• Molecular Mass: 276.3309
• Monoisotopic Mass: 276.14739251
• SMILES: c1(c(cccc1)N1CCCC1)NC(=O)CCCC(=O)O
• Canonical SMILES: O=C(Nc1ccccc1N1CCCC1)CCCC(=O)O
• InChI: InChI=1S/C15H20N2O3/c18-14(8-5-9-15(19)20)16-12-6-1-2-7-13(12)17-10-3-4-11-17/h1-2,6-7H,3-5,8-11H2,(H,16,18)(H,19,20)
• InChIKey: RXCHQZAODINVFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-(pyrrolidin-1-yl)phenyl]carbamoyl}butanoic acid
• IUPAC Traditional name: 4-{[2-(pyrrolidin-1-yl)phenyl]carbamoyl}butanoic acid
• Synonyms: 4-(2-Pyrrolidin-1-yl-phenylcarbamoyl)-butyric acid

Database IDs

• CAS Number: 436088-74-3
• MDL Number: MFCD03119622
• PubChem SID: 160974823
• PubChem CID: 821967

CALCULATED PROPERTIES

• Molar Refractivity: 78.3849 cm^3
• Polarizability: 29.038446 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 3.291592
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5464575
• LogD (pH = 7.4): -1.1035519
• Log P: 1.3236998

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false