4-{[2-(pyrrolidin-1-yl)pyridin-3-yl]carbamoyl}butanoic acid

• ChemBase ID: 267180
• Molecular Formular: C14H19N3O3
• Molecular Mass: 277.31896
• Monoisotopic Mass: 277.14264148
• SMILES: c1(N2CCCC2)c(NC(=O)CCCC(=O)O)cccn1
• Canonical SMILES: O=C(Nc1cccnc1N1CCCC1)CCCC(=O)O
• InChI: InChI=1S/C14H19N3O3/c18-12(6-3-7-13(19)20)16-11-5-4-8-15-14(11)17-9-1-2-10-17/h4-5,8H,1-3,6-7,9-10H2,(H,16,18)(H,19,20)
• InChIKey: JRTKFQQWZAIVQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-(pyrrolidin-1-yl)pyridin-3-yl]carbamoyl}butanoic acid
• IUPAC Traditional name: 4-{[2-(pyrrolidin-1-yl)pyridin-3-yl]carbamoyl}butanoic acid
• Synonyms: 4-{[2-(pyrrolidin-1-yl)pyridin-3-yl]carbamoyl}butanoic acid

Database IDs

• MDL Number: MFCD16040149
• PubChem SID: 164323090
• PubChem CID: 47002953

CALCULATED PROPERTIES

• Acid pKa: 3.6905577
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.37302983
• LogD (pH = 7.4): -1.6624503
• Log P: -0.25537476
• Molar Refractivity: 76.5415 cm^3
• Polarizability: 28.170372 Å^3
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 144°C
• Hydrophobicity(logP): 1.477

Product Information

• Purity: 95%