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

• ChemBase ID: 811770
• Molecular Formular: C16H22N2O4
• Molecular Mass: 306.35688
• Monoisotopic Mass: 306.15795719
• SMILES: C(=O)(CC(N)C1CCCN(C1)C(=O)OCc1ccccc1)O
• Canonical SMILES: OC(=O)CC(C1CCCN(C1)C(=O)OCc1ccccc1)N
• InChI: InChI=1S/C16H22N2O4/c17-14(9-15(19)20)13-7-4-8-18(10-13)16(21)22-11-12-5-2-1-3-6-12/h1-3,5-6,13-14H,4,7-11,17H2,(H,19,20)
• InChIKey: ZSERUUJSUKPFFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-3-{1-[(benzyloxy)carbonyl]piperidin-3-yl}propanoic acid
• IUPAC Traditional name: 3-amino-3-{1-[(benzyloxy)carbonyl]piperidin-3-yl}propanoic acid
• Synonyms: 3-(1-((BENZYLOXY)CARBONYL)PIPERIDIN-3-YL)-3-AMINOPROPANOIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.7069173
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0193614
• LogD (pH = 7.4): -1.0144097
• Log P: -1.0140762
• Molar Refractivity: 81.0507 cm^3
• Polarizability: 31.974777 Å^3
• Polar Surface Area: 92.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%