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

• ChemBase ID: 28109
• Molecular Formular: C18H25NO3
• Molecular Mass: 303.396
• Monoisotopic Mass: 303.18344367
• SMILES: C(=O)(N1CC(C(=O)Cc2ccccc2)CCC1)OC(C)(C)C
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)OC(C)(C)C)Cc1ccccc1
• InChI: InChI=1S/C18H25NO3/c1-18(2,3)22-17(21)19-11-7-10-15(13-19)16(20)12-14-8-5-4-6-9-14/h4-6,8-9,15H,7,10-13H2,1-3H3
• InChIKey: NFEOVXHZRHXZHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-(2-phenylacetyl)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-(2-phenylacetyl)piperidine-1-carboxylate
• Synonyms: tert-Butyl 3-(phenylacetyl)piperidine-1-carboxylate

Database IDs

• MDL Number: MFCD09971991
• PubChem SID: 160991416
• PubChem CID: 46736083

CALCULATED PROPERTIES

• Acid pKa: 15.3948765
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.483298
• LogD (pH = 7.4): 3.483298
• Log P: 3.483298
• Molar Refractivity: 86.1894 cm^3
• Polarizability: 33.668587 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false