benzyl 3-hydroxypiperidine-1-carboxylate

• ChemBase ID: 293664
• Molecular Formular: C13H17NO3
• Molecular Mass: 235.27898
• Monoisotopic Mass: 235.12084341
• SMILES: OC1CN(C(=O)OCc2ccccc2)CCC1
• Canonical SMILES: OC1CCCN(C1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C13H17NO3/c15-12-7-4-8-14(9-12)13(16)17-10-11-5-2-1-3-6-11/h1-3,5-6,12,15H,4,7-10H2
• InChIKey: NDGWBAFATMSBHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 3-hydroxypiperidine-1-carboxylate
• IUPAC Traditional name: benzyl 3-hydroxypiperidine-1-carboxylate
• Synonyms: N-Cbz-3-Hydroxypiperidine

Database IDs

• CAS Number: 95798-22-4
• PubChem SID: 180679195
• PubChem CID: 561665

CALCULATED PROPERTIES

• Acid pKa: 14.863168
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5362905
• LogD (pH = 7.4): 1.5362905
• Log P: 1.5362905
• Molar Refractivity: 63.999 cm^3
• Polarizability: 25.013958 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%