tert-butyl 4-{[(tert-butoxy)carbonyl]amino}-4-methylpiperidine-1-carboxylate

• ChemBase ID: 292914
• Molecular Formular: C16H30N2O4
• Molecular Mass: 314.4204
• Monoisotopic Mass: 314.22055745
• SMILES: CC(C)(C)OC(=O)NC1(C)CCN(CC1)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(NC1(C)CCN(CC1)C(=O)OC(C)(C)C)OC(C)(C)C
• InChI: InChI=1S/C16H30N2O4/c1-14(2,3)21-12(19)17-16(7)8-10-18(11-9-16)13(20)22-15(4,5)6/h8-11H2,1-7H3,(H,17,19)
• InChIKey: QJFMFAYEKZUIHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-{[(tert-butoxy)carbonyl]amino}-4-methylpiperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-[(tert-butoxycarbonyl)amino]-4-methylpiperidine-1-carboxylate
• Synonyms: tert-Butyl 4-((tert-butoxycarbonyl)amino)-4-methylpiperidine-1-carboxylate

Database IDs

• CAS Number: 1187322-34-4
• PubChem SID: 180678445
• PubChem CID: 67240999

CALCULATED PROPERTIES

• Acid pKa: 14.80034
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0741665
• LogD (pH = 7.4): 2.0741665
• Log P: 2.0741665
• Molar Refractivity: 84.5815 cm^3
• Polarizability: 33.30624 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%