trifluoroacetic acid methyl 2-(azetidin-3-yl)acetate

• ChemBase ID: 63363
• Molecular Formular: C8H12F3NO4
• Molecular Mass: 243.1803896
• Monoisotopic Mass: 243.07184253
• SMILES: C1C(CC(=O)OC)CN1.C(C(=O)O)(F)(F)F
• Canonical SMILES: OC(=O)C(F)(F)F.COC(=O)CC1CNC1
• InChI: InChI=1S/C6H11NO2.C2HF3O2/c1-9-6(8)2-5-3-7-4-5;3-2(4,5)1(6)7/h5,7H,2-4H2,1H3;(H,6,7)
• InChIKey: IIHOAEAWZALALH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: trifluoroacetic acid methyl 2-(azetidin-3-yl)acetate
• IUPAC Traditional name: trifluoroacetic acid methyl 2-(azetidin-3-yl)acetate
• Synonyms: Methyl 3-azetidineacetate trifluoroacetate salt

Database IDs

• CAS Number: 1313738-62-3
• MDL Number: MFCD18425634
• PubChem SID: 162029102
• PubChem CID: 66521690

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.7717836
• LogD (pH = 7.4): -3.039479
• Log P: -0.55489916
• Molar Refractivity: 33.0417 cm^3
• Polarizability: 13.364334 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%