1-[(tert-butoxy)carbonyl]-3-fluoroazetidine-3-carboxylic acid

• ChemBase ID: 65270
• Molecular Formular: C9H14FNO4
• Molecular Mass: 219.2101632
• Monoisotopic Mass: 219.09068615
• SMILES: C1C(CN1C(=O)OC(C)(C)C)(F)C(=O)O
• Canonical SMILES: O=C(N1CC(C1)(F)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C9H14FNO4/c1-8(2,3)15-7(14)11-4-9(10,5-11)6(12)13/h4-5H2,1-3H3,(H,12,13)
• InChIKey: FJLIZBBURXQODR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(tert-butoxy)carbonyl]-3-fluoroazetidine-3-carboxylic acid
• IUPAC Traditional name: 1-(tert-butoxycarbonyl)-3-fluoroazetidine-3-carboxylic acid
• Synonyms: 3-Fluoro-1,3-azetidinedicarboxylic acid tert-butyl ester

Database IDs

• CAS Number: 1126650-67-6
• MDL Number: MFCD15071784
• PubChem SID: 162031009
• PubChem CID: 25260274

CALCULATED PROPERTIES

• Acid pKa: 3.7597158
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8554341
• LogD (pH = 7.4): -2.3947434
• Log P: 0.8856769
• Molar Refractivity: 48.1143 cm^3
• Polarizability: 18.961037 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%