benzyl (2R)-2-formylpiperidine-1-carboxylate

• ChemBase ID: 161775
• Molecular Formular: C14H17NO3
• Molecular Mass: 247.28968
• Monoisotopic Mass: 247.12084341
• SMILES: C1CCCN([C@H]1C=O)C(=O)OCc1ccccc1
• Canonical SMILES: O=C[C@H]1CCCCN1C(=O)OCc1ccccc1
• InChI: InChI=1S/C14H17NO3/c16-10-13-8-4-5-9-15(13)14(17)18-11-12-6-2-1-3-7-12/h1-3,6-7,10,13H,4-5,8-9,11H2/t13-/m1/s1
• InChIKey: DIFLGEVEAZQPMO-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl (2R)-2-formylpiperidine-1-carboxylate
• IUPAC Traditional name: benzyl (2R)-2-formylpiperidine-1-carboxylate
• Synonyms: (2R)-Formyl-1-piperidinecarboxylic Acid Phenylmethyl Ester; (R)-N-Benzyloxycarbonyl-2-piperidinecarboxaldehyde

Database IDs

• CAS Number: 1068012-41-8
• PubChem SID: 162255910
• PubChem CID: 40429398

CALCULATED PROPERTIES

• Acid pKa: 14.712815
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1425176
• LogD (pH = 7.4): 2.1425176
• Log P: 2.1425176
• Molar Refractivity: 67.542 cm^3
• Polarizability: 26.307358 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate
• Apperance: Oil