tert-butyl 4-(4-methylbenzoyl)piperidine-1-carboxylate

• ChemBase ID: 63722
• Molecular Formular: C18H25NO3
• Molecular Mass: 303.396
• Monoisotopic Mass: 303.18344367
• SMILES: C(=O)(OC(C)(C)C)N1CCC(CC1)C(=O)c1ccc(C)cc1
• Canonical SMILES: Cc1ccc(cc1)C(=O)C1CCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C18H25NO3/c1-13-5-7-14(8-6-13)16(20)15-9-11-19(12-10-15)17(21)22-18(2,3)4/h5-8,15H,9-12H2,1-4H3
• InChIKey: MNYKXVMLBQMOEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(4-methylbenzoyl)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(4-methylbenzoyl)piperidine-1-carboxylate
• Synonyms: tert-Butyl 4-(4-methylbenzoyl)piperidine-1-carboxylate

Database IDs

• CAS Number: 912768-78-6
• MDL Number: MFCD08689345
• PubChem SID: 162029461
• PubChem CID: 20622729

CALCULATED PROPERTIES

• Acid pKa: 16.402231
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4310856
• LogD (pH = 7.4): 3.4310856
• Log P: 3.4310856
• Molar Refractivity: 86.9287 cm^3
• Polarizability: 33.572483 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%