tert-butyl 3-(3,4-difluorophenyl)-3-hydroxyazetidine-1-carboxylate

• ChemBase ID: 244282
• Molecular Formular: C14H17F2NO3
• Molecular Mass: 285.2864864
• Monoisotopic Mass: 285.11764985
• SMILES: N1(C(=O)OC(C)(C)C)CC(C1)(c1cc(c(cc1)F)F)O
• Canonical SMILES: O=C(N1CC(C1)(O)c1ccc(c(c1)F)F)OC(C)(C)C
• InChI: InChI=1S/C14H17F2NO3/c1-13(2,3)20-12(18)17-7-14(19,8-17)9-4-5-10(15)11(16)6-9/h4-6,19H,7-8H2,1-3H3
• InChIKey: IGEGOOFDIBQXOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-(3,4-difluorophenyl)-3-hydroxyazetidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-(3,4-difluorophenyl)-3-hydroxyazetidine-1-carboxylate
• Synonyms: tert-butyl 3-(3,4-difluorophenyl)-3-hydroxyazetidine-1-carboxylate

Database IDs

• MDL Number: MFCD22628495
• PubChem SID: 164300192
• PubChem CID: 65918807

CALCULATED PROPERTIES

• Acid pKa: 13.292551
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2221005
• LogD (pH = 7.4): 2.2220998
• Log P: 2.2221005
• Molar Refractivity: 68.617 cm^3
• Polarizability: 26.330132 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69 - 71°C
• Hydrophobicity(logP): 3.25

Product Information

• Purity: 95%