tert-butyl 3-(2-oxoethyl)piperidine-1-carboxylate

• ChemBase ID: 813394
• Molecular Formular: C12H21NO3
• Molecular Mass: 227.30004
• Monoisotopic Mass: 227.15214354
• SMILES: C1CCN(CC1CC=O)C(=O)OC(C)(C)C
• Canonical SMILES: O=CCC1CCCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H21NO3/c1-12(2,3)16-11(15)13-7-4-5-10(9-13)6-8-14/h8,10H,4-7,9H2,1-3H3
• InChIKey: IOZGGOSCHPGERX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-(2-oxoethyl)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-(2-oxoethyl)piperidine-1-carboxylate
• Synonyms: 3-(2-OXO-ETHYL)-PIPERIDINE-1-CARBOXYLIC ACID TERT-BUTYL ESTER

Database IDs

• CAS Number: 372159-76-7

CALCULATED PROPERTIES

• Acid pKa: 17.218966
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2713642
• LogD (pH = 7.4): 1.2713642
• Log P: 1.2713642
• Molar Refractivity: 61.6431 cm^3
• Polarizability: 24.098007 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%