2,3-dimethyl-4-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]-4-oxobut-2-enoic acid

C10H13F3N2O4 — CID 76992428

IUPAC2,3-dimethyl-4-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NC(=O)N(C)CC(F)(F)F
InChIInChI=1S/C10H13F3N2O4/c1-5(6(2)8(17)18)7(16)14-9(19)15(3)4-10(11,12)13/h4H2,1-3H3,(H,17,18)(H,14,16,19)
InChIKeyVEEFCVKZNMZYEU-UHFFFAOYSA-N
MW282.22 g/mol
LogP1.14
Rot. Bonds3

About 2,3-dimethyl-4-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]-4-oxobut-2-enoic acid

2,3-dimethyl-4-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]-4-oxobut-2-enoic acid (PubChem CID 76992428) has the molecular formula C10H13F3N2O4 and a molecular weight of 282.22 g/mol. Its IUPAC name is 2,3-dimethyl-4-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name2,3-dimethyl-4-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]-4-oxobut-2-enoic acid
PubChem CID76992428
Molecular FormulaC10H13F3N2O4
Molecular Weight282.22 g/mol
Exact Mass282.08
IUPAC Name2,3-dimethyl-4-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NC(=O)N(C)CC(F)(F)F
InChIInChI=1S/C10H13F3N2O4/c1-5(6(2)8(17)18)7(16)14-9(19)15(3)4-10(11,12)13/h4H2,1-3H3,(H,17,18)(H,14,16,19)
InChIKeyVEEFCVKZNMZYEU-UHFFFAOYSA-N
XLogP1.14
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.22
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-4-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]-4-oxobut-2-enoic acid?
The IUPAC name of 2,3-dimethyl-4-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]-4-oxobut-2-enoic acid (CID 76992428) is 2,3-dimethyl-4-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 2,3-dimethyl-4-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]-4-oxobut-2-enoic acid?
The canonical SMILES for 2,3-dimethyl-4-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]-4-oxobut-2-enoic acid is CC(C(=O)O)=C(C)C(=O)NC(=O)N(C)CC(F)(F)F.
What is the InChIKey of 2,3-dimethyl-4-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]-4-oxobut-2-enoic acid?
The InChIKey is VEEFCVKZNMZYEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2O4/c1-5(6(2)8(17)18)7(16)14-9(19)15(3)4-10(11,12)13/h4H2,1-3H3,(H,17,18)(H,14,16,19).
What are the key properties of 2,3-dimethyl-4-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]-4-oxobut-2-enoic acid?
2,3-dimethyl-4-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]-4-oxobut-2-enoic acid has a molecular weight of 282.22 g/mol, XLogP of 1.14, 3 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(2,2,2-trifluoroethyl)carbamoyl]amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 76992428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).