tert-butyl 3-(benzylamino)piperidine-1-carboxylate

• ChemBase ID: 271791
• Molecular Formular: C17H26N2O2
• Molecular Mass: 290.40054
• Monoisotopic Mass: 290.19942808
• SMILES: C(=O)(N1CC(NCc2ccccc2)CCC1)OC(C)(C)C
• Canonical SMILES: O=C(N1CCCC(C1)NCc1ccccc1)OC(C)(C)C
• InChI: InChI=1S/C17H26N2O2/c1-17(2,3)21-16(20)19-11-7-10-15(13-19)18-12-14-8-5-4-6-9-14/h4-6,8-9,15,18H,7,10-13H2,1-3H3
• InChIKey: PYOZLJFLGIAVOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-(benzylamino)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-(benzylamino)piperidine-1-carboxylate
• Synonyms: tert-butyl 3-(benzylamino)piperidine-1-carboxylate

Database IDs

• CAS Number: 183207-64-9
• MDL Number: MFCD06410626
• PubChem SID: 164327701
• PubChem CID: 24730301

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.18880178
• LogD (pH = 7.4): 1.1516683
• Log P: 2.9159489
• Molar Refractivity: 84.2367 cm^3
• Polarizability: 33.282654 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.892

Product Information

• Purity: 95%; 98%