4-[2-(4-fluorophenyl)acetyl]morpholine-2-carboxylic acid

• ChemBase ID: 38229
• Molecular Formular: C13H14FNO4
• Molecular Mass: 267.2529632
• Monoisotopic Mass: 267.09068615
• SMILES: N1(C(=O)Cc2ccc(F)cc2)CC(C(=O)O)OCC1
• Canonical SMILES: OC(=O)C1OCCN(C1)C(=O)Cc1ccc(cc1)F
• InChI: InChI=1S/C13H14FNO4/c14-10-3-1-9(2-4-10)7-12(16)15-5-6-19-11(8-15)13(17)18/h1-4,11H,5-8H2,(H,17,18)
• InChIKey: XACLDSAHTGTWQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(4-fluorophenyl)acetyl]morpholine-2-carboxylic acid
• IUPAC Traditional name: 4-[2-(4-fluorophenyl)acetyl]morpholine-2-carboxylic acid
• Synonyms: 4-[2-(4-Fluoro-phenyl)-acetyl]-morpholine-2-carboxylic acid

Database IDs

• MDL Number: MFCD12028501
• PubChem SID: 161001536
• PubChem CID: 46737104

CALCULATED PROPERTIES

• Acid pKa: 3.5027888
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1234502
• LogD (pH = 7.4): -2.5090065
• Log P: 0.8655447
• Molar Refractivity: 64.102 cm^3
• Polarizability: 24.712755 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