4-amino-4-[(benzyloxy)carbonyl]piperidine-1-carboxylic acid

• ChemBase ID: 800860
• Molecular Formular: C14H18N2O4
• Molecular Mass: 278.30372
• Monoisotopic Mass: 278.12665707
• SMILES: C1(CCN(CC1)C(=O)O)(C(=O)OCc1ccccc1)N
• Canonical SMILES: O=C(C1(N)CCN(CC1)C(=O)O)OCc1ccccc1
• InChI: InChI=1S/C14H18N2O4/c15-14(6-8-16(9-7-14)13(18)19)12(17)20-10-11-4-2-1-3-5-11/h1-5H,6-10,15H2,(H,18,19)
• InChIKey: LPAGCNOLUYEIAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-4-[(benzyloxy)carbonyl]piperidine-1-carboxylic acid
• IUPAC Traditional name: 4-amino-4-[(benzyloxy)carbonyl]piperidine-1-carboxylic acid
• Synonyms: 4-Amino-piperidine-1,4-dicarboxylic acid monobenzyl ester

Database IDs

• CAS Number: 115655-41-9

CALCULATED PROPERTIES

• Acid pKa: 3.428887
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5827591
• LogD (pH = 7.4): -1.9290403
• Log P: -1.584223
• Molar Refractivity: 72.0017 cm^3
• Polarizability: 28.307594 Å^3
• Polar Surface Area: 92.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%