benzyl 3-(2-methoxy-2-oxoethyl)piperidine-1-carboxylate

• ChemBase ID: 796634
• Molecular Formular: C16H21NO4
• Molecular Mass: 291.34224
• Monoisotopic Mass: 291.14705816
• SMILES: C1CCN(CC1CC(=O)OC)C(=O)OCc1ccccc1
• Canonical SMILES: COC(=O)CC1CCCN(C1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C16H21NO4/c1-20-15(18)10-14-8-5-9-17(11-14)16(19)21-12-13-6-3-2-4-7-13/h2-4,6-7,14H,5,8-12H2,1H3
• InChIKey: UZEBBOFZASZVBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 3-(2-methoxy-2-oxoethyl)piperidine-1-carboxylate
• IUPAC Traditional name: benzyl 3-(2-methoxy-2-oxoethyl)piperidine-1-carboxylate
• Synonyms: Benzyl 3-(2-Methoxy-2-oxoethyl)piperidine-1-carboxylate

Database IDs

• CAS Number: 86827-08-9

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.246388
• LogD (pH = 7.4): 2.246388
• Log P: 2.246388
• Molar Refractivity: 78.1446 cm^3
• Polarizability: 30.693327 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%