3-amino-1-fluorocyclobutane-1-carboxylic acid

• ChemBase ID: 246190
• Molecular Formular: C5H8FNO2
• Molecular Mass: 133.1209232
• Monoisotopic Mass: 133.05390672
• SMILES: NC1CC(F)(C1)C(=O)O
• Canonical SMILES: NC1CC(C1)(F)C(=O)O
• InChI: InChI=1S/C5H8FNO2/c6-5(4(8)9)1-3(7)2-5/h3H,1-2,7H2,(H,8,9)
• InChIKey: PJHKKSNWPVAREA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-fluorocyclobutane-1-carboxylic acid
• IUPAC Traditional name: 3-amino-1-fluorocyclobutane-1-carboxylic acid
• Synonyms: 3-amino-1-fluorocyclobutanecarboxylic acid

Database IDs

• MDL Number: MFCD23144240
• PubChem SID: 164302100
• PubChem CID: 71757908

CALCULATED PROPERTIES

• Acid pKa: 3.3747292
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.9156787
• LogD (pH = 7.4): -2.9138677
• Log P: -2.9134037
• Molar Refractivity: 27.7456 cm^3
• Polarizability: 11.142732 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.701

Product Information

• Purity: 95%