1-benzyl 3-methyl 5-{[(tert-butoxy)carbonyl]amino}piperidine-1,3-dicarboxylate

• ChemBase ID: 64008
• Molecular Formular: C20H28N2O6
• Molecular Mass: 392.44612
• Monoisotopic Mass: 392.19473663
• SMILES: N1(C(=O)OCc2ccccc2)CC(C(=O)OC)CC(NC(=O)OC(C)(C)C)C1
• Canonical SMILES: COC(=O)C1CC(NC(=O)OC(C)(C)C)CN(C1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C20H28N2O6/c1-20(2,3)28-18(24)21-16-10-15(17(23)26-4)11-22(12-16)19(25)27-13-14-8-6-5-7-9-14/h5-9,15-16H,10-13H2,1-4H3,(H,21,24)
• InChIKey: BOZPQGHPJKFXML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl 3-methyl 5-{[(tert-butoxy)carbonyl]amino}piperidine-1,3-dicarboxylate
• IUPAC Traditional name: 1-benzyl 3-methyl 5-[(tert-butoxycarbonyl)amino]piperidine-1,3-dicarboxylate
• Synonyms: 1-Benzyl 3-methyl 5-(tert-butoxycarbonylamino)-piperidine-1,3-dicarboxylate

Database IDs

• CAS Number: 1221819-24-4
• MDL Number: MFCD16039633
• PubChem SID: 162029747
• PubChem CID: 49761015

CALCULATED PROPERTIES

• Acid pKa: 14.363175
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4460523
• LogD (pH = 7.4): 2.446052
• Log P: 2.4460523
• Molar Refractivity: 101.3845 cm^3
• Polarizability: 40.01136 Å^3
• Polar Surface Area: 94.17 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%