tert-butyl 4-(3-fluorophenyl)-3-oxopiperidine-1-carboxylate

• ChemBase ID: 284553
• Molecular Formular: C16H20FNO3
• Molecular Mass: 293.3333032
• Monoisotopic Mass: 293.14272173
• SMILES: C(=O)(N1CC(=O)C(c2cc(F)ccc2)CC1)OC(C)(C)C
• Canonical SMILES: O=C1CN(CCC1c1cccc(c1)F)C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H20FNO3/c1-16(2,3)21-15(20)18-8-7-13(14(19)10-18)11-5-4-6-12(17)9-11/h4-6,9,13H,7-8,10H2,1-3H3
• InChIKey: RNECXUWCHGIBKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20502206
• PubChem SID: 180670084
• PubChem CID: 54596046

CALCULATED PROPERTIES

• Acid pKa: 14.001044
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9444187
• LogD (pH = 7.4): 2.9444184
• Log P: 2.9444187
• Molar Refractivity: 77.1054 cm^3
• Polarizability: 29.68603 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.34

Product Information

• Purity: 95%