tert-butyl 2-benzylpiperidine-1-carboxylate

• ChemBase ID: 52907
• Molecular Formular: C17H25NO2
• Molecular Mass: 275.3859
• Monoisotopic Mass: 275.18852905
• SMILES: C1CN(C(CC1)Cc1ccccc1)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCCCC1Cc1ccccc1)OC(C)(C)C
• InChI: InChI=1S/C17H25NO2/c1-17(2,3)20-16(19)18-12-8-7-11-15(18)13-14-9-5-4-6-10-14/h4-6,9-10,15H,7-8,11-13H2,1-3H3
• InChIKey: RSMLBZLGNDVECE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-benzylpiperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 2-benzylpiperidine-1-carboxylate
• Synonyms: tert-Butyl 2-benzylpiperidine-1-carboxylate

Database IDs

• CAS Number: 136423-06-8
• MDL Number: MFCD12912142
• PubChem SID: 162057670
• PubChem CID: 19035855

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.013582
• LogD (pH = 7.4): 4.013582
• Log P: 4.013582
• Molar Refractivity: 80.8683 cm^3
• Polarizability: 31.759077 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%