benzyl 2,3-bis(acetyloxy)piperidine-1-carboxylate

• ChemBase ID: 166743
• Molecular Formular: C17H21NO6
• Molecular Mass: 335.35174
• Monoisotopic Mass: 335.1368874
• SMILES: C1(C(CCCN1C(=O)OCc1ccccc1)OC(=O)C)OC(=O)C
• Canonical SMILES: O=C(N1CCCC(C1OC(=O)C)OC(=O)C)OCc1ccccc1
• InChI: InChI=1S/C17H21NO6/c1-12(19)23-15-9-6-10-18(16(15)24-13(2)20)17(21)22-11-14-7-4-3-5-8-14/h3-5,7-8,15-16H,6,9-11H2,1-2H3
• InChIKey: CEEWHAMHKUWUMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 2,3-bis(acetyloxy)piperidine-1-carboxylate
• IUPAC Traditional name: benzyl 2,3-bis(acetyloxy)piperidine-1-carboxylate
• Synonyms: 2,3-Bis(acetyloxy)-1-piperidinecarboxylic Acid Phenylmethyl Ester; 2,3-Diacetoxy-N-benzyloxycarbonylpiperidine

Database IDs

• CAS Number: 92599-77-4
• PubChem SID: 162260876
• PubChem CID: 11439064

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0543175
• LogD (pH = 7.4): 2.0543175
• Log P: 2.0543175
• Molar Refractivity: 83.3319 cm^3
• Polarizability: 33.364838 Å^3
• Polar Surface Area: 82.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate; Methanol