ethyl 2-methyl-3-oxo-3-(2,2,2-trifluoroethylamino)propanoate

C8H12F3NO3 — CID 86760353

IUPACethyl 2-methyl-3-oxo-3-(2,2,2-trifluoroethylamino)propanoate
SMILESCCOC(=O)C(C)C(=O)NCC(F)(F)F
InChIInChI=1S/C8H12F3NO3/c1-3-15-7(14)5(2)6(13)12-4-8(9,10)11/h5H,3-4H2,1-2H3,(H,12,13)
InChIKeyGGIHRZIMBQTVRA-UHFFFAOYSA-N
MW227.18 g/mol
LogP0.86
Rot. Bonds4

About ethyl 2-methyl-3-oxo-3-(2,2,2-trifluoroethylamino)propanoate

ethyl 2-methyl-3-oxo-3-(2,2,2-trifluoroethylamino)propanoate (PubChem CID 86760353) has the molecular formula C8H12F3NO3 and a molecular weight of 227.18 g/mol. Its IUPAC name is ethyl 2-methyl-3-oxo-3-(2,2,2-trifluoroethylamino)propanoate.

Molecular Properties

Compound Nameethyl 2-methyl-3-oxo-3-(2,2,2-trifluoroethylamino)propanoate
PubChem CID86760353
Molecular FormulaC8H12F3NO3
Molecular Weight227.18 g/mol
Exact Mass227.08
IUPAC Nameethyl 2-methyl-3-oxo-3-(2,2,2-trifluoroethylamino)propanoate
SMILESCCOC(=O)C(C)C(=O)NCC(F)(F)F
InChIInChI=1S/C8H12F3NO3/c1-3-15-7(14)5(2)6(13)12-4-8(9,10)11/h5H,3-4H2,1-2H3,(H,12,13)
InChIKeyGGIHRZIMBQTVRA-UHFFFAOYSA-N
XLogP0.86
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.18
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-3-oxo-3-(2,2,2-trifluoroethylamino)propanoate?
The IUPAC name of ethyl 2-methyl-3-oxo-3-(2,2,2-trifluoroethylamino)propanoate (CID 86760353) is ethyl 2-methyl-3-oxo-3-(2,2,2-trifluoroethylamino)propanoate.
What is the SMILES notation for ethyl 2-methyl-3-oxo-3-(2,2,2-trifluoroethylamino)propanoate?
The canonical SMILES for ethyl 2-methyl-3-oxo-3-(2,2,2-trifluoroethylamino)propanoate is CCOC(=O)C(C)C(=O)NCC(F)(F)F.
What is the InChIKey of ethyl 2-methyl-3-oxo-3-(2,2,2-trifluoroethylamino)propanoate?
The InChIKey is GGIHRZIMBQTVRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NO3/c1-3-15-7(14)5(2)6(13)12-4-8(9,10)11/h5H,3-4H2,1-2H3,(H,12,13).
What are the key properties of ethyl 2-methyl-3-oxo-3-(2,2,2-trifluoroethylamino)propanoate?
ethyl 2-methyl-3-oxo-3-(2,2,2-trifluoroethylamino)propanoate has a molecular weight of 227.18 g/mol, XLogP of 0.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-3-oxo-3-(2,2,2-trifluoroethylamino)propanoate is sourced from PubChem (CID 86760353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).