1-[2-(2-fluorophenoxy)acetyl]azetidine-3-carboxylic acid

• ChemBase ID: 117168
• Molecular Formular: C12H12FNO4
• Molecular Mass: 253.2263832
• Monoisotopic Mass: 253.07503609
• SMILES: N1(C(=O)COc2c(F)cccc2)CC(C1)C(=O)O
• Canonical SMILES: OC(=O)C1CN(C1)C(=O)COc1ccccc1F
• InChI: InChI=1S/C12H12FNO4/c13-9-3-1-2-4-10(9)18-7-11(15)14-5-8(6-14)12(16)17/h1-4,8H,5-7H2,(H,16,17)
• InChIKey: FOGSALNMCPMRDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(2-fluorophenoxy)acetyl]azetidine-3-carboxylic acid
• IUPAC Traditional name: 1-[2-(2-fluorophenoxy)acetyl]azetidine-3-carboxylic acid
• Synonyms: 1-[(2-fluorophenoxy)acetyl]azetidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD20550362
• PubChem SID: 162101993
• PubChem CID: 64261427

CALCULATED PROPERTIES

• Acid pKa: 3.579652
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3425235
• LogD (pH = 7.4): -2.7775748
• Log P: 0.57245755
• Molar Refractivity: 59.3097 cm^3
• Polarizability: 22.884598 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.435

Product Information

• Purity: 95+%