4-[[2-(dimethylamino)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid

C12H17F3N2O4 — CID 76992523

IUPAC4-[[2-(dimethylamino)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)N(CC(=O)N(C)C)CC(F)(F)F
InChIInChI=1S/C12H17F3N2O4/c1-7(8(2)11(20)21)10(19)17(6-12(13,14)15)5-9(18)16(3)4/h5-6H2,1-4H3,(H,20,21)
InChIKeySVPJOBPZPOLFCR-UHFFFAOYSA-N
MW310.27 g/mol
LogP0.89
Rot. Bonds5

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

4-[[2-(dimethylamino)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid (PubChem CID 76992523) has the molecular formula C12H17F3N2O4 and a molecular weight of 310.27 g/mol. Its IUPAC name is 4-[[2-(dimethylamino)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[[2-(dimethylamino)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
PubChem CID76992523
Molecular FormulaC12H17F3N2O4
Molecular Weight310.27 g/mol
Exact Mass310.11
IUPAC Name4-[[2-(dimethylamino)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)N(CC(=O)N(C)C)CC(F)(F)F
InChIInChI=1S/C12H17F3N2O4/c1-7(8(2)11(20)21)10(19)17(6-12(13,14)15)5-9(18)16(3)4/h5-6H2,1-4H3,(H,20,21)
InChIKeySVPJOBPZPOLFCR-UHFFFAOYSA-N
XLogP0.89
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.27
LogP ≤ 50.89
H-Bond Donors ≤ 51
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 4-[[2-(dimethylamino)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The IUPAC name of 4-[[2-(dimethylamino)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid (CID 76992523) is 4-[[2-(dimethylamino)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[[2-(dimethylamino)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[[2-(dimethylamino)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid is CC(C(=O)O)=C(C)C(=O)N(CC(=O)N(C)C)CC(F)(F)F.
What is the InChIKey of 4-[[2-(dimethylamino)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The InChIKey is SVPJOBPZPOLFCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O4/c1-7(8(2)11(20)21)10(19)17(6-12(13,14)15)5-9(18)16(3)4/h5-6H2,1-4H3,(H,20,21).
What are the key properties of 4-[[2-(dimethylamino)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
4-[[2-(dimethylamino)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid has a molecular weight of 310.27 g/mol, XLogP of 0.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(dimethylamino)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 76992523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).