benzyl (3R)-3-(2-hydroxyethyl)piperidine-1-carboxylate

• ChemBase ID: 804700
• Molecular Formular: C15H21NO3
• Molecular Mass: 263.33214
• Monoisotopic Mass: 263.15214354
• SMILES: C1CCN(C[C@H]1CCO)C(=O)OCc1ccccc1
• Canonical SMILES: OCC[C@H]1CCCN(C1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C15H21NO3/c17-10-8-13-7-4-9-16(11-13)15(18)19-12-14-5-2-1-3-6-14/h1-3,5-6,13,17H,4,7-12H2/t13-/m1/s1
• InChIKey: WJWVPZLPLBICGI-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl (3R)-3-(2-hydroxyethyl)piperidine-1-carboxylate
• IUPAC Traditional name: benzyl (3R)-3-(2-hydroxyethyl)piperidine-1-carboxylate
• Synonyms: (R)-3-(2-HYDROXY-ETHYL)-PIPERIDINE-1-CARBOXYLIC ACID BENZYL ESTER

Database IDs

• CAS Number: 115909-93-8

CALCULATED PROPERTIES

• Acid pKa: 15.963479
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9840571
• LogD (pH = 7.4): 1.9840571
• Log P: 1.9840571
• Molar Refractivity: 73.6388 cm^3
• Polarizability: 28.690708 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%