tert-butyl 4-(2-ethoxy-5-fluorophenyl)-3-hydroxypiperidine-1-carboxylate

• ChemBase ID: 284485
• Molecular Formular: C18H26FNO4
• Molecular Mass: 339.4017432
• Monoisotopic Mass: 339.18458654
• SMILES: C(=O)(N1CC(C(c2c(ccc(c2)F)OCC)CC1)O)OC(C)(C)C
• Canonical SMILES: CCOc1ccc(cc1C1CCN(CC1O)C(=O)OC(C)(C)C)F
• InChI: InChI=1S/C18H26FNO4/c1-5-23-16-7-6-12(19)10-14(16)13-8-9-20(11-15(13)21)17(22)24-18(2,3)4/h6-7,10,13,15,21H,5,8-9,11H2,1-4H3
• InChIKey: KRLDDFFSRGEBPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(2-ethoxy-5-fluorophenyl)-3-hydroxypiperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(2-ethoxy-5-fluorophenyl)-3-hydroxypiperidine-1-carboxylate
• Synonyms: tert-butyl 4-(2-ethoxy-5-fluorophenyl)-3-hydroxypiperidine-1-carboxylate

Database IDs

• MDL Number: MFCD20502165
• PubChem SID: 180670016
• PubChem CID: 54596002

CALCULATED PROPERTIES

• Acid pKa: 14.391821
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7063925
• LogD (pH = 7.4): 2.7063925
• Log P: 2.7063925
• Molar Refractivity: 89.1868 cm^3
• Polarizability: 34.602417 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.496

Product Information

• Purity: 95%