tert-butyl 4-(4-fluoro-2-methylphenyl)-3-hydroxypiperidine-1-carboxylate

• ChemBase ID: 284549
• Molecular Formular: C17H24FNO3
• Molecular Mass: 309.3757632
• Monoisotopic Mass: 309.17402185
• SMILES: C(=O)(N1CC(C(c2c(cc(cc2)F)C)CC1)O)OC(C)(C)C
• Canonical SMILES: OC1CN(CCC1c1ccc(cc1C)F)C(=O)OC(C)(C)C
• InChI: InChI=1S/C17H24FNO3/c1-11-9-12(18)5-6-13(11)14-7-8-19(10-15(14)20)16(21)22-17(2,3)4/h5-6,9,14-15,20H,7-8,10H2,1-4H3
• InChIKey: FKJFQCWUGKFUDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(4-fluoro-2-methylphenyl)-3-hydroxypiperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(4-fluoro-2-methylphenyl)-3-hydroxypiperidine-1-carboxylate
• Synonyms: tert-butyl 4-(4-fluoro-2-methylphenyl)-3-hydroxypiperidine-1-carboxylate

Database IDs

• MDL Number: MFCD20502203
• PubChem SID: 180670080
• PubChem CID: 54596043

CALCULATED PROPERTIES

• Acid pKa: 14.476197
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0206773
• LogD (pH = 7.4): 3.020677
• Log P: 3.0206773
• Molar Refractivity: 83.0162 cm^3
• Polarizability: 31.986248 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.757

Product Information

• Purity: 95%