tert-butyl 3-{[(tert-butoxy)carbonyl]amino}piperidine-1-carboxylate

• ChemBase ID: 289153
• Molecular Formular: C15H28N2O4
• Molecular Mass: 300.39382
• Monoisotopic Mass: 300.20490739
• SMILES: O=C(N1CC(NC(=O)OC(C)(C)C)CCC1)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NC1CCCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C15H28N2O4/c1-14(2,3)20-12(18)16-11-8-7-9-17(10-11)13(19)21-15(4,5)6/h11H,7-10H2,1-6H3,(H,16,18)
• InChIKey: IPDHHWCHJZHKMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-{[(tert-butoxy)carbonyl]amino}piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-[(tert-butoxycarbonyl)amino]piperidine-1-carboxylate
• Synonyms: tert-Butyl 3-((tert-butoxycarbonyl)amino)piperidine-1-carboxylate

Database IDs

• CAS Number: 1217710-80-9
• PubChem SID: 180674684
• PubChem CID: 52911164

CALCULATED PROPERTIES

• Acid pKa: 14.7328415
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2509928
• LogD (pH = 7.4): 2.2509928
• Log P: 2.2509928
• Molar Refractivity: 79.7225 cm^3
• Polarizability: 31.472929 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%