tert-butyl 4-(3,4-dimethoxyphenyl)-3-oxopiperidine-1-carboxylate

• ChemBase ID: 284489
• Molecular Formular: C18H25NO5
• Molecular Mass: 335.3948
• Monoisotopic Mass: 335.17327291
• SMILES: C(=O)(N1CC(=O)C(c2cc(c(cc2)OC)OC)CC1)OC(C)(C)C
• Canonical SMILES: COc1cc(ccc1OC)C1CCN(CC1=O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C18H25NO5/c1-18(2,3)24-17(21)19-9-8-13(14(20)11-19)12-6-7-15(22-4)16(10-12)23-5/h6-7,10,13H,8-9,11H2,1-5H3
• InChIKey: JHPVEFGRQZFTGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20502169
• PubChem SID: 180670020
• PubChem CID: 54596005

CALCULATED PROPERTIES

• Acid pKa: 14.400601
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4863741
• LogD (pH = 7.4): 2.4863741
• Log P: 2.4863741
• Molar Refractivity: 89.8154 cm^3
• Polarizability: 35.052402 Å^3
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.855

Product Information

• Purity: 95%