tert-butyl 4-(4-ethylphenyl)-3-oxopiperidine-1-carboxylate

• ChemBase ID: 284520
• Molecular Formular: C18H25NO3
• Molecular Mass: 303.396
• Monoisotopic Mass: 303.18344367
• SMILES: C(=O)(N1CC(=O)C(CC1)c1ccc(cc1)CC)OC(C)(C)C
• Canonical SMILES: CCc1ccc(cc1)C1CCN(CC1=O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C18H25NO3/c1-5-13-6-8-14(9-7-13)15-10-11-19(12-16(15)20)17(21)22-18(2,3)4/h6-9,15H,5,10-12H2,1-4H3
• InChIKey: IRHDIKZMAVDYQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(4-ethylphenyl)-3-oxopiperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(4-ethylphenyl)-3-oxopiperidine-1-carboxylate
• Synonyms: tert-butyl 4-(4-ethylphenyl)-3-oxopiperidine-1-carboxylate

Database IDs

• MDL Number: MFCD20502179
• PubChem SID: 180670051
• PubChem CID: 54596016

CALCULATED PROPERTIES

• Acid pKa: 14.957681
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7597067
• LogD (pH = 7.4): 3.7597067
• Log P: 3.7597067
• Molar Refractivity: 86.5312 cm^3
• Polarizability: 33.590126 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.225

Product Information

• Purity: 95%