tert-butyl 4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]piperidine-1-carboxylate

• ChemBase ID: 261063
• Molecular Formular: C16H30N2O4
• Molecular Mass: 314.4204
• Monoisotopic Mass: 314.22055745
• SMILES: C(=O)(N1CCC(NC(C(=O)OC)C(C)C)CC1)OC(C)(C)C
• Canonical SMILES: COC(=O)C(C(C)C)NC1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H30N2O4/c1-11(2)13(14(19)21-6)17-12-7-9-18(10-8-12)15(20)22-16(3,4)5/h11-13,17H,7-10H2,1-6H3
• InChIKey: ZAHCOLUHCNSWJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]piperidine-1-carboxylate
• Synonyms: tert-butyl 4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)amino]piperidine-1-carboxylate

Database IDs

• MDL Number: MFCD12912786
• PubChem SID: 164316973
• PubChem CID: 45791700

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.29909343
• LogD (pH = 7.4): 1.6659377
• Log P: 1.8142096
• Molar Refractivity: 84.1881 cm^3
• Polarizability: 33.685757 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.375

Product Information

• Purity: 95%