tert-butyl 4-[(4-fluorophenyl)methyl]piperidine-1-carboxylate

• ChemBase ID: 801334
• Molecular Formular: C17H24FNO2
• Molecular Mass: 293.3763632
• Monoisotopic Mass: 293.17910723
• SMILES: C1(CCN(CC1)C(=O)OC(C)(C)C)Cc1ccc(cc1)F
• Canonical SMILES: O=C(N1CCC(CC1)Cc1ccc(cc1)F)OC(C)(C)C
• InChI: InChI=1S/C17H24FNO2/c1-17(2,3)21-16(20)19-10-8-14(9-11-19)12-13-4-6-15(18)7-5-13/h4-7,14H,8-12H2,1-3H3
• InChIKey: GHMYVSNELKFYHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-[(4-fluorophenyl)methyl]piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-[(4-fluorophenyl)methyl]piperidine-1-carboxylate
• Synonyms: TERT-BUTYL 4-(4-FLUOROBENZYL)PIPERIDINE-1-CARBOXYLATE

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.9487743
• LogD (pH = 7.4): 3.9487743
• Log P: 3.9487743
• Molar Refractivity: 81.2915 cm^3
• Polarizability: 31.341198 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%