ethyl 2-[(ethoxycarbonyl)amino]-3,3,3-trifluoro-2-(propan-2-yloxy)propanoate

• ChemBase ID: 95483
• Molecular Formular: C11H18F3NO5
• Molecular Mass: 301.2595296
• Monoisotopic Mass: 301.11370734
• SMILES: N(C(C(F)(F)F)(C(=O)OCC)OC(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)NC(C(F)(F)F)(C(=O)OCC)OC(C)C
• InChI: InChI=1S/C11H18F3NO5/c1-5-18-8(16)10(11(12,13)14,20-7(3)4)15-9(17)19-6-2/h7H,5-6H2,1-4H3,(H,15,17)
• InChIKey: VYOMUGZULVYMMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[(ethoxycarbonyl)amino]-3,3,3-trifluoro-2-(propan-2-yloxy)propanoate
• IUPAC Traditional name: ethyl 2-[(ethoxycarbonyl)amino]-3,3,3-trifluoro-2-isopropoxypropanoate
• Synonyms: ethyl 2-[(ethoxycarbonyl)amino]-3,3,3-trifluoro-2-isopropoxypropanoate

Database IDs

• MDL Number: MFCD00829361
• PubChem SID: 162082132
• PubChem CID: 2779856

CALCULATED PROPERTIES

• Acid pKa: 9.958082
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.696226
• LogD (pH = 7.4): 2.6951766
• Log P: 2.6962392
• Molar Refractivity: 61.9935 cm^3
• Polarizability: 24.059752 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true