benzyl 3-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate

• ChemBase ID: 812226
• Molecular Formular: C18H23NO5
• Molecular Mass: 333.37892
• Monoisotopic Mass: 333.15762284
• SMILES: C1CCN(CC1C(=O)CC(=O)OCC)C(=O)OCc1ccccc1
• Canonical SMILES: CCOC(=O)CC(=O)C1CCCN(C1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C18H23NO5/c1-2-23-17(21)11-16(20)15-9-6-10-19(12-15)18(22)24-13-14-7-4-3-5-8-14/h3-5,7-8,15H,2,6,9-13H2,1H3
• InChIKey: FYACXTJMCLJTLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 3-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate
• IUPAC Traditional name: benzyl 3-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate
• Synonyms: 3-(2-ETHOXYCARBONYL-ACETYL)-PIPERIDINE-1-CARBOXYLIC ACID BENZYL ESTER

Database IDs

• CAS Number: 672323-13-6

CALCULATED PROPERTIES

• Acid pKa: 10.207388
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7143936
• LogD (pH = 7.4): 2.7137268
• Log P: 2.7144022
• Molar Refractivity: 88.1363 cm^3
• Polarizability: 34.468304 Å^3
• Polar Surface Area: 72.91 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%