tert-butyl 4-(3-oxo-3-phenylpropanoyl)piperidine-1-carboxylate

• ChemBase ID: 799336
• Molecular Formular: C19H25NO4
• Molecular Mass: 331.4061
• Monoisotopic Mass: 331.17835829
• SMILES: C1(CCN(CC1)C(=O)OC(C)(C)C)C(=O)CC(=O)c1ccccc1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)OC(C)(C)C)CC(=O)c1ccccc1
• InChI: InChI=1S/C19H25NO4/c1-19(2,3)24-18(23)20-11-9-15(10-12-20)17(22)13-16(21)14-7-5-4-6-8-14/h4-8,15H,9-13H2,1-3H3
• InChIKey: WIKKPWJFQQMRHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(3-oxo-3-phenylpropanoyl)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(3-oxo-3-phenylpropanoyl)piperidine-1-carboxylate
• Synonyms: tert-butyl 4-(3-oxo-3-phenylpropanoyl)piperidine-1-carboxylate

Database IDs

• CAS Number: 1017781-53-1

CALCULATED PROPERTIES

• Acid pKa: 9.408306
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1394646
• LogD (pH = 7.4): 3.135281
• Log P: 3.1395183
• Molar Refractivity: 91.7827 cm^3
• Polarizability: 35.573578 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%