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

• ChemBase ID: 13193
• Molecular Formular: C14H18N2O3
• Molecular Mass: 262.30432
• Monoisotopic Mass: 262.13174245
• SMILES: c1(ccc(cc1)NC(=O)CCC(=O)O)N1CCCC1
• Canonical SMILES: O=C(Nc1ccc(cc1)N1CCCC1)CCC(=O)O
• InChI: InChI=1S/C14H18N2O3/c17-13(7-8-14(18)19)15-11-3-5-12(6-4-11)16-9-1-2-10-16/h3-6H,1-2,7-10H2,(H,15,17)(H,18,19)
• InChIKey: SETQQTBFNOXQDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03724404
• PubChem SID: 160976500
• PubChem CID: 846149

CALCULATED PROPERTIES

• Acid pKa: 4.05958
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.12584065
• LogD (pH = 7.4): -1.5079638
• Log P: 0.50020677
• Molar Refractivity: 73.7839 cm^3
• Polarizability: 27.201664 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false