3-{1-[(benzyloxy)carbonyl]piperidin-3-yl}-3-oxopropanoic acid

• ChemBase ID: 800869
• Molecular Formular: C16H19NO5
• Molecular Mass: 305.32576
• Monoisotopic Mass: 305.12632271
• SMILES: C1CCN(CC1C(=O)CC(=O)O)C(=O)OCc1ccccc1
• Canonical SMILES: OC(=O)CC(=O)C1CCCN(C1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C16H19NO5/c18-14(9-15(19)20)13-7-4-8-17(10-13)16(21)22-11-12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-11H2,(H,19,20)
• InChIKey: CAYYLEIQAMJAMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(benzyloxy)carbonyl]piperidin-3-yl}-3-oxopropanoic acid
• IUPAC Traditional name: 3-{1-[(benzyloxy)carbonyl]piperidin-3-yl}-3-oxopropanoic acid
• Synonyms: 3-(2-Carboxy-acetyl)-piperidine-1-carboxylic acid benzyl ester

Database IDs

• CAS Number: 886362-40-9

CALCULATED PROPERTIES

• Acid pKa: 3.9666657
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6701894
• LogD (pH = 7.4): -0.9661764
• Log P: 2.2117002
• Molar Refractivity: 78.6186 cm^3
• Polarizability: 30.55928 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%