tert-butyl 4-(2,5-dimethylphenyl)-3-oxopiperidine-1-carboxylate

• ChemBase ID: 284515
• Molecular Formular: C18H25NO3
• Molecular Mass: 303.396
• Monoisotopic Mass: 303.18344367
• SMILES: C(=O)(N1CC(=O)C(c2c(ccc(c2)C)C)CC1)OC(C)(C)C
• Canonical SMILES: O=C1CN(CCC1c1cc(C)ccc1C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C18H25NO3/c1-12-6-7-13(2)15(10-12)14-8-9-19(11-16(14)20)17(21)22-18(3,4)5/h6-7,10,14H,8-9,11H2,1-5H3
• InChIKey: CBAWPZYNMQBHJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(2,5-dimethylphenyl)-3-oxopiperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(2,5-dimethylphenyl)-3-oxopiperidine-1-carboxylate
• Synonyms: tert-butyl 4-(2,5-dimethylphenyl)-3-oxopiperidine-1-carboxylate

Database IDs

• MDL Number: MFCD20502175
• PubChem SID: 180670046
• PubChem CID: 54596012

CALCULATED PROPERTIES

• Acid pKa: 15.06297
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8285594
• LogD (pH = 7.4): 3.8285594
• Log P: 3.8285594
• Molar Refractivity: 86.9714 cm^3
• Polarizability: 33.51384 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.145

Product Information

• Purity: 95%