methyl 4-[(trifluoroacetyl)oxy]morpholine-2-carboxylate

• ChemBase ID: 795839
• Molecular Formular: C8H10F3NO5
• Molecular Mass: 257.1639096
• Monoisotopic Mass: 257.05110709
• SMILES: O(C(=O)C(F)(F)F)N1CC(OCC1)C(=O)OC
• Canonical SMILES: COC(=O)C1OCCN(C1)OC(=O)C(F)(F)F
• InChI: InChI=1S/C8H10F3NO5/c1-15-6(13)5-4-12(2-3-16-5)17-7(14)8(9,10)11/h5H,2-4H2,1H3
• InChIKey: PKCFQFKTIDTYNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[(trifluoroacetyl)oxy]morpholine-2-carboxylate
• IUPAC Traditional name: methyl 4-[(trifluoroacetyl)oxy]morpholine-2-carboxylate
• Synonyms: Methyl Morpholine-2-carboxylate 2,2,2-trifluoroacetate

Database IDs

• CAS Number: 1373253-22-5

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.3178285
• LogD (pH = 7.4): 0.31782857
• Log P: 0.31782857
• Molar Refractivity: 46.2932 cm^3
• Polarizability: 18.412249 Å^3
• Polar Surface Area: 65.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%