tert-butyl 4-(2-methoxyphenyl)-3-oxopiperidine-1-carboxylate

• ChemBase ID: 284511
• Molecular Formular: C17H23NO4
• Molecular Mass: 305.36882
• Monoisotopic Mass: 305.16270822
• SMILES: C(=O)(N1CC(=O)C(c2c(OC)cccc2)CC1)OC(C)(C)C
• Canonical SMILES: COc1ccccc1C1CCN(CC1=O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C17H23NO4/c1-17(2,3)22-16(20)18-10-9-12(14(19)11-18)13-7-5-6-8-15(13)21-4/h5-8,12H,9-11H2,1-4H3
• InChIKey: WEOQUFFRLNVJKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20502172
• PubChem SID: 180670042
• PubChem CID: 54596009

CALCULATED PROPERTIES

• Acid pKa: 14.113127
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6440454
• LogD (pH = 7.4): 2.6440454
• Log P: 2.6440454
• Molar Refractivity: 83.3522 cm^3
• Polarizability: 32.515934 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.116

Product Information

• Purity: 95%