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

• ChemBase ID: 293454
• Molecular Formular: C19H26N2O6
• Molecular Mass: 378.41954
• Monoisotopic Mass: 378.17908656
• SMILES: O=C(O)C1(NC(=O)OC(C)(C)C)CCN(C(=O)OCc2ccccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)(NC(=O)OC(C)(C)C)C(=O)O)OCc1ccccc1
• InChI: InChI=1S/C19H26N2O6/c1-18(2,3)27-16(24)20-19(15(22)23)9-11-21(12-10-19)17(25)26-13-14-7-5-4-6-8-14/h4-8H,9-13H2,1-3H3,(H,20,24)(H,22,23)
• InChIKey: BGRHKAAVXJAPGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(benzyloxy)carbonyl]-4-{[(tert-butoxy)carbonyl]amino}piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[(benzyloxy)carbonyl]-4-[(tert-butoxycarbonyl)amino]piperidine-4-carboxylic acid
• Synonyms: 4-N-Boc-Amino-1-Cbz-isonipecotic acid

Database IDs

• CAS Number: 252720-32-4
• MDL Number: MFCD03425219
• PubChem SID: 180678985
• PubChem CID: 23102716

CALCULATED PROPERTIES

• Acid pKa: 3.6446593
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.3179765
• LogD (pH = 7.4): -1.1566951
• 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: 95+%