tert-butyl 3-(2-fluorophenyl)-3-hydroxyazetidine-1-carboxylate

• ChemBase ID: 244987
• Molecular Formular: C14H18FNO3
• Molecular Mass: 267.2960232
• Monoisotopic Mass: 267.12707166
• SMILES: C1(c2c(F)cccc2)(CN(C(=O)OC(C)(C)C)C1)O
• Canonical SMILES: O=C(N1CC(C1)(O)c1ccccc1F)OC(C)(C)C
• InChI: InChI=1S/C14H18FNO3/c1-13(2,3)19-12(17)16-8-14(18,9-16)10-6-4-5-7-11(10)15/h4-7,18H,8-9H2,1-3H3
• InChIKey: FRIZRDYXAXLHSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-(2-fluorophenyl)-3-hydroxyazetidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-(2-fluorophenyl)-3-hydroxyazetidine-1-carboxylate
• Synonyms: tert-butyl 3-(2-fluorophenyl)-3-hydroxyazetidine-1-carboxylate

Database IDs

• MDL Number: MFCD21596789
• PubChem SID: 164300897
• PubChem CID: 65920243

CALCULATED PROPERTIES

• Acid pKa: 13.100385
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0793984
• LogD (pH = 7.4): 2.0793977
• Log P: 2.0793984
• Molar Refractivity: 68.4006 cm^3
• Polarizability: 26.562286 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.177

Product Information

• Purity: 95%