tert-butyl N-[(3S)-1-benzylpiperidin-3-yl]carbamate

• ChemBase ID: 293610
• Molecular Formular: C17H26N2O2
• Molecular Mass: 290.40054
• Monoisotopic Mass: 290.19942808
• SMILES: O=C(OC(C)(C)C)N[C@@H]1CN(Cc2ccccc2)CCC1
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H]1CCCN(C1)Cc1ccccc1
• InChI: InChI=1S/C17H26N2O2/c1-17(2,3)21-16(20)18-15-10-7-11-19(13-15)12-14-8-5-4-6-9-14/h4-6,8-9,15H,7,10-13H2,1-3H3,(H,18,20)/t15-/m0/s1
• InChIKey: IJLXSEZUQISPRL-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(3S)-1-benzylpiperidin-3-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[(3S)-1-benzylpiperidin-3-yl]carbamate
• Synonyms: (S)-tert-Butyl (1-benzylpiperidin-3-yl)carbamate

Database IDs

• CAS Number: 216854-24-9
• PubChem SID: 180679141
• PubChem CID: 10541535

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.56405073
• LogD (pH = 7.4): 2.3326423
• Log P: 3.0753207
• Molar Refractivity: 84.6347 cm^3
• Polarizability: 33.282623 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.925356

PROPERTIES

Product Information

• Purity: 95+%