tert-butyl 4-(2-ethoxy-5-fluorophenyl)-3-oxopiperidine-1-carboxylate

• ChemBase ID: 284486
• Molecular Formular: C18H24FNO4
• Molecular Mass: 337.3858632
• Monoisotopic Mass: 337.16893647
• SMILES: C(=O)(N1CC(=O)C(c2c(ccc(c2)F)OCC)CC1)OC(C)(C)C
• Canonical SMILES: CCOc1ccc(cc1C1CCN(CC1=O)C(=O)OC(C)(C)C)F
• InChI: InChI=1S/C18H24FNO4/c1-5-23-16-7-6-12(19)10-14(16)13-8-9-20(11-15(13)21)17(22)24-18(2,3)4/h6-7,10,13H,5,8-9,11H2,1-4H3
• InChIKey: DBOMOTFAXBHSNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20502166
• PubChem SID: 180670017
• PubChem CID: 54596003

CALCULATED PROPERTIES

• Acid pKa: 13.252272
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1435552
• LogD (pH = 7.4): 3.1435547
• Log P: 3.1435552
• Molar Refractivity: 88.3172 cm^3
• Polarizability: 34.061295 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.928

Product Information

• Purity: 95%