2,3-dimethyl-4-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]-4-oxobut-2-enoic acid

C11H15F3N2O4 — CID 76993095

IUPAC2,3-dimethyl-4-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)N(C)CC(=O)NCC(F)(F)F
InChIInChI=1S/C11H15F3N2O4/c1-6(7(2)10(19)20)9(18)16(3)4-8(17)15-5-11(12,13)14/h4-5H2,1-3H3,(H,15,17)(H,19,20)
InChIKeyRNFHRLPLSXNVEA-UHFFFAOYSA-N
MW296.25 g/mol
LogP0.54
Rot. Bonds5

About 2,3-dimethyl-4-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]-4-oxobut-2-enoic acid

2,3-dimethyl-4-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]-4-oxobut-2-enoic acid (PubChem CID 76993095) has the molecular formula C11H15F3N2O4 and a molecular weight of 296.25 g/mol. Its IUPAC name is 2,3-dimethyl-4-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name2,3-dimethyl-4-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]-4-oxobut-2-enoic acid
PubChem CID76993095
Molecular FormulaC11H15F3N2O4
Molecular Weight296.25 g/mol
Exact Mass296.10
IUPAC Name2,3-dimethyl-4-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)N(C)CC(=O)NCC(F)(F)F
InChIInChI=1S/C11H15F3N2O4/c1-6(7(2)10(19)20)9(18)16(3)4-8(17)15-5-11(12,13)14/h4-5H2,1-3H3,(H,15,17)(H,19,20)
InChIKeyRNFHRLPLSXNVEA-UHFFFAOYSA-N
XLogP0.54
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.25
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2,3-dimethyl-4-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]-4-oxobut-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]-4-oxobut-2-enoic acid?
The IUPAC name of 2,3-dimethyl-4-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]-4-oxobut-2-enoic acid (CID 76993095) is 2,3-dimethyl-4-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 2,3-dimethyl-4-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]-4-oxobut-2-enoic acid?
The canonical SMILES for 2,3-dimethyl-4-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]-4-oxobut-2-enoic acid is CC(C(=O)O)=C(C)C(=O)N(C)CC(=O)NCC(F)(F)F.
What is the InChIKey of 2,3-dimethyl-4-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]-4-oxobut-2-enoic acid?
The InChIKey is RNFHRLPLSXNVEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2O4/c1-6(7(2)10(19)20)9(18)16(3)4-8(17)15-5-11(12,13)14/h4-5H2,1-3H3,(H,15,17)(H,19,20).
What are the key properties of 2,3-dimethyl-4-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]-4-oxobut-2-enoic acid?
2,3-dimethyl-4-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]-4-oxobut-2-enoic acid has a molecular weight of 296.25 g/mol, XLogP of 0.54, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 76993095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).