2,3-dimethyl-4-oxo-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]but-2-enoic acid

C12H17F3N2O3 — CID 76991792

IUPAC2,3-dimethyl-4-oxo-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]but-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C12H17F3N2O3/c1-8(9(2)11(19)20)10(18)17-5-3-16(4-6-17)7-12(13,14)15/h3-7H2,1-2H3,(H,19,20)
InChIKeyRICBTOIJYQXICW-UHFFFAOYSA-N
MW294.27 g/mol
LogP1.11
Rot. Bonds3

About 2,3-dimethyl-4-oxo-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]but-2-enoic acid

2,3-dimethyl-4-oxo-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]but-2-enoic acid (PubChem CID 76991792) has the molecular formula C12H17F3N2O3 and a molecular weight of 294.27 g/mol. Its IUPAC name is 2,3-dimethyl-4-oxo-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]but-2-enoic acid.

Molecular Properties

Compound Name2,3-dimethyl-4-oxo-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]but-2-enoic acid
PubChem CID76991792
Molecular FormulaC12H17F3N2O3
Molecular Weight294.27 g/mol
Exact Mass294.12
IUPAC Name2,3-dimethyl-4-oxo-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]but-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C12H17F3N2O3/c1-8(9(2)11(19)20)10(18)17-5-3-16(4-6-17)7-12(13,14)15/h3-7H2,1-2H3,(H,19,20)
InChIKeyRICBTOIJYQXICW-UHFFFAOYSA-N
XLogP1.11
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.27
LogP ≤ 51.11
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 2,3-dimethyl-4-oxo-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]but-2-enoic acid?
The IUPAC name of 2,3-dimethyl-4-oxo-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]but-2-enoic acid (CID 76991792) is 2,3-dimethyl-4-oxo-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]but-2-enoic acid.
What is the SMILES notation for 2,3-dimethyl-4-oxo-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]but-2-enoic acid?
The canonical SMILES for 2,3-dimethyl-4-oxo-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]but-2-enoic acid is CC(C(=O)O)=C(C)C(=O)N1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 2,3-dimethyl-4-oxo-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]but-2-enoic acid?
The InChIKey is RICBTOIJYQXICW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O3/c1-8(9(2)11(19)20)10(18)17-5-3-16(4-6-17)7-12(13,14)15/h3-7H2,1-2H3,(H,19,20).
What are the key properties of 2,3-dimethyl-4-oxo-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]but-2-enoic acid?
2,3-dimethyl-4-oxo-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]but-2-enoic acid has a molecular weight of 294.27 g/mol, XLogP of 1.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-4-oxo-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]but-2-enoic acid is sourced from PubChem (CID 76991792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).