4-{[3-(pyrrolidin-1-yl)phenyl]carbamoyl}butanoic acid

• ChemBase ID: 267481
• Molecular Formular: C15H20N2O3
• Molecular Mass: 276.3309
• Monoisotopic Mass: 276.14739251
• SMILES: N1(c2cc(NC(=O)CCCC(=O)O)ccc2)CCCC1
• Canonical SMILES: O=C(Nc1cccc(c1)N1CCCC1)CCCC(=O)O
• InChI: InChI=1S/C15H20N2O3/c18-14(7-4-8-15(19)20)16-12-5-3-6-13(11-12)17-9-1-2-10-17/h3,5-6,11H,1-2,4,7-10H2,(H,16,18)(H,19,20)
• InChIKey: CQTXIMRKWYZOJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-(pyrrolidin-1-yl)phenyl]carbamoyl}butanoic acid
• IUPAC Traditional name: 4-{[3-(pyrrolidin-1-yl)phenyl]carbamoyl}butanoic acid
• Synonyms: 4-{[3-(pyrrolidin-1-yl)phenyl]carbamoyl}butanoic acid

Database IDs

• MDL Number: MFCD16547579
• PubChem SID: 164323391
• PubChem CID: 47003036

CALCULATED PROPERTIES

• Acid pKa: 3.9841237
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.63917947
• LogD (pH = 7.4): -1.0419623
• Log P: 1.2365531
• Molar Refractivity: 78.3849 cm^3
• Polarizability: 29.037794 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.597

Product Information

• Purity: 95%