4-{[(benzyloxy)carbonyl]amino}-4-[(tert-butoxy)carbonyl]piperidine-1-carboxylic acid

• ChemBase ID: 800264
• Molecular Formular: C19H26N2O6
• Molecular Mass: 378.41954
• Monoisotopic Mass: 378.17908656
• SMILES: C1(CCN(CC1)C(=O)O)(C(=O)OC(C)(C)C)NC(=O)OCc1ccccc1
• Canonical SMILES: O=C(NC1(CCN(CC1)C(=O)O)C(=O)OC(C)(C)C)OCc1ccccc1
• InChI: InChI=1S/C19H26N2O6/c1-18(2,3)27-15(22)19(9-11-21(12-10-19)17(24)25)20-16(23)26-13-14-7-5-4-6-8-14/h4-8H,9-13H2,1-3H3,(H,20,23)(H,24,25)
• InChIKey: MUPWLCJWOXJUMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(benzyloxy)carbonyl]amino}-4-[(tert-butoxy)carbonyl]piperidine-1-carboxylic acid
• IUPAC Traditional name: 4-{[(benzyloxy)carbonyl]amino}-4-(tert-butoxycarbonyl)piperidine-1-carboxylic acid
• Synonyms: 4-Benzyloxycarbonylamino-piperidine-1,4-dicarboxylic acid mono-tert-butyl ester

Database IDs

• CAS Number: 288154-16-5

CALCULATED PROPERTIES

• Acid pKa: 3.8193798
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.48675367
• LogD (pH = 7.4): -1.083142
• Log P: 2.1702337
• Molar Refractivity: 96.8747 cm^3
• Polarizability: 37.937344 Å^3
• Polar Surface Area: 105.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%