tert-butyl 4-(4-fluorophenyl)-3-(hydroxymethyl)piperidine-1-carboxylate

• ChemBase ID: 804695
• Molecular Formular: C17H24FNO3
• Molecular Mass: 309.3757632
• Monoisotopic Mass: 309.17402185
• SMILES: C1(CCN(CC1CO)C(=O)OC(C)(C)C)c1ccc(cc1)F
• Canonical SMILES: OCC1CN(CCC1c1ccc(cc1)F)C(=O)OC(C)(C)C
• InChI: InChI=1S/C17H24FNO3/c1-17(2,3)22-16(21)19-9-8-15(13(10-19)11-20)12-4-6-14(18)7-5-12/h4-7,13,15,20H,8-11H2,1-3H3
• InChIKey: ALBDGYQRKQAUJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(4-fluorophenyl)-3-(hydroxymethyl)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(4-fluorophenyl)-3-(hydroxymethyl)piperidine-1-carboxylate
• Synonyms: 1-BOC-3-HYDROXYMETHYL-4-(4-FLUOROPHENYL)-PIPERIDINE

Database IDs

• CAS Number: 936497-90-4

CALCULATED PROPERTIES

• Acid pKa: 15.410509
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4740567
• LogD (pH = 7.4): 2.4740567
• Log P: 2.4740567
• Molar Refractivity: 82.992 cm^3
• Polarizability: 32.060863 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%