2-{[2-oxo-2-(piperidin-1-yl)ethyl](phenyl)amino}acetic acid

• ChemBase ID: 36413
• Molecular Formular: C15H20N2O3
• Molecular Mass: 276.3309
• Monoisotopic Mass: 276.14739251
• SMILES: C(=O)(N1CCCCC1)CN(CC(=O)O)c1ccccc1
• Canonical SMILES: O=C(N1CCCCC1)CN(c1ccccc1)CC(=O)O
• InChI: InChI=1S/C15H20N2O3/c18-14(16-9-5-2-6-10-16)11-17(12-15(19)20)13-7-3-1-4-8-13/h1,3-4,7-8H,2,5-6,9-12H2,(H,19,20)
• InChIKey: ZSFHYJFDTBKVKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-oxo-2-(piperidin-1-yl)ethyl](phenyl)amino}acetic acid
• IUPAC Traditional name: {[2-oxo-2-(piperidin-1-yl)ethyl](phenyl)amino}acetic acid
• Synonyms: [(2-Oxo-2-piperidin-1-ylethyl)(phenyl)amino]-acetic acid

Database IDs

• MDL Number: MFCD00563289
• PubChem SID: 160999720
• PubChem CID: 25220088

CALCULATED PROPERTIES

• Acid pKa: 4.42841
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.42260164
• LogD (pH = 7.4): -1.3379081
• Log P: 1.528032
• Molar Refractivity: 76.4134 cm^3
• Polarizability: 29.050083 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false