ethyl 2,4-dioxo-3-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate

• ChemBase ID: 97723
• Molecular Formular: C15H12F3NO4
• Molecular Mass: 327.2552896
• Monoisotopic Mass: 327.07184253
• SMILES: N1(c2cccc(c2)C(F)(F)F)C(=O)C2C(C2C1=O)C(=O)OCC
• Canonical SMILES: CCOC(=O)C1C2C1C(=O)N(C2=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C15H12F3NO4/c1-2-23-14(22)11-9-10(11)13(21)19(12(9)20)8-5-3-4-7(6-8)15(16,17)18/h3-6,9-11H,2H2,1H3
• InChIKey: NZBQUPPEQIVYQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2,4-dioxo-3-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate
• IUPAC Traditional name: ethyl 2,4-dioxo-3-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate
• Synonyms: 3-[2,4-Dioxo-6-(ethoxycarbonyl)-3-azabicyclo[3.1.0]hex-3-yl]benzotrifluoride; 2,4-Dioxo-6-(ethoxycarbonyl)-3-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane; Ethyl 2,4-dioxo-3-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate 90+%

Database IDs

• MDL Number: MFCD01315620
• PubChem SID: 162084286
• PubChem CID: 2774353

CALCULATED PROPERTIES

• Acid pKa: 13.4391
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6691359
• LogD (pH = 7.4): 1.6691356
• Log P: 1.6691359
• Molar Refractivity: 71.4328 cm^3
• Polarizability: 26.996517 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184-186°C

Safety Information

• Storage Warning: Harmful/Irritant