benzyl 4-(2-oxoethyl)piperidine-1-carboxylate

• ChemBase ID: 813393
• Molecular Formular: C15H19NO3
• Molecular Mass: 261.31626
• Monoisotopic Mass: 261.13649347
• SMILES: C1(CCN(CC1)C(=O)OCc1ccccc1)CC=O
• Canonical SMILES: O=CCC1CCN(CC1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C15H19NO3/c17-11-8-13-6-9-16(10-7-13)15(18)19-12-14-4-2-1-3-5-14/h1-5,11,13H,6-10,12H2
• InChIKey: SRDLYAHRIXBDKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 4-(2-oxoethyl)piperidine-1-carboxylate
• IUPAC Traditional name: benzyl 4-(2-oxoethyl)piperidine-1-carboxylate
• Synonyms: 4-(2-OXO-ETHYL)-PIPERIDINE-1-CARBOXYLIC ACID BENZYL ESTER

Database IDs

• CAS Number: 130312-10-6

CALCULATED PROPERTIES

• Acid pKa: 17.818869
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8639239
• LogD (pH = 7.4): 1.8639239
• Log P: 1.8639239
• Molar Refractivity: 72.5271 cm^3
• Polarizability: 28.145643 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%