benzyl N-[(3S)-piperidin-3-yl]carbamate

• ChemBase ID: 293267
• Molecular Formular: C13H18N2O2
• Molecular Mass: 234.29422
• Monoisotopic Mass: 234.13682783
• SMILES: O=C(N[C@@H]1CNCCC1)OCc1ccccc1
• Canonical SMILES: O=C(N[C@H]1CCCNC1)OCc1ccccc1
• InChI: InChI=1S/C13H18N2O2/c16-13(15-12-7-4-8-14-9-12)17-10-11-5-2-1-3-6-11/h1-3,5-6,12,14H,4,7-10H2,(H,15,16)/t12-/m0/s1
• InChIKey: GEHZGURGZRSODK-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-[(3S)-piperidin-3-yl]carbamate
• IUPAC Traditional name: benzyl N-[(3S)-piperidin-3-yl]carbamate
• Synonyms: (S)-3-N-Cbz-Aminopiperidine

Database IDs

• CAS Number: 478646-33-2
• PubChem SID: 180678798
• PubChem CID: 1514175

CALCULATED PROPERTIES

• Acid pKa: 14.742717
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.5369276
• LogD (pH = 7.4): -0.4543205
• Log P: 1.638313
• Molar Refractivity: 65.5344 cm^3
• Polarizability: 25.9112 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%