tert-butyl 4-(3-fluoro-4-methoxyphenyl)-3-hydroxypiperidine-1-carboxylate

• ChemBase ID: 284472
• Molecular Formular: C17H24FNO4
• Molecular Mass: 325.3751632
• Monoisotopic Mass: 325.16893647
• SMILES: C(=O)(N1CC(C(c2cc(c(cc2)OC)F)CC1)O)OC(C)(C)C
• Canonical SMILES: COc1ccc(cc1F)C1CCN(CC1O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C17H24FNO4/c1-17(2,3)23-16(21)19-8-7-12(14(20)10-19)11-5-6-15(22-4)13(18)9-11/h5-6,9,12,14,20H,7-8,10H2,1-4H3
• InChIKey: XHDMAWWICHKCQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20502156
• PubChem SID: 180670003
• PubChem CID: 54595993

CALCULATED PROPERTIES

• Acid pKa: 14.459497
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3495846
• LogD (pH = 7.4): 2.3495846
• Log P: 2.3495846
• Molar Refractivity: 84.4382 cm^3
• Polarizability: 32.772404 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.167

Product Information

• Purity: 95%