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

• ChemBase ID: 13440
• Molecular Formular: C15H20N2O3
• Molecular Mass: 276.3309
• Monoisotopic Mass: 276.14739251
• SMILES: c1(ccc(cc1)NC(=O)CCC(=O)O)CN1CCCC1
• Canonical SMILES: O=C(Nc1ccc(cc1)CN1CCCC1)CCC(=O)O
• InChI: InChI=1S/C15H20N2O3/c18-14(7-8-15(19)20)16-13-5-3-12(4-6-13)11-17-9-1-2-10-17/h3-6H,1-2,7-11H2,(H,16,18)(H,19,20)
• InChIKey: REBQICWMIKWUMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03724816
• PubChem SID: 160976747
• PubChem CID: 1080601

CALCULATED PROPERTIES

• Acid pKa: 3.759569
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3535705
• LogD (pH = 7.4): -1.3527772
• Log P: -1.349304
• Molar Refractivity: 77.898 cm^3
• Polarizability: 29.412369 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false