2,2,2-trifluoroethyl 2-methyl-3,5-dioxopiperazine-1-carboxylate

C8H9F3N2O4 — CID 66074706

IUPAC2,2,2-trifluoroethyl 2-methyl-3,5-dioxopiperazine-1-carboxylate
SMILESCC1C(=O)NC(=O)CN1C(=O)OCC(F)(F)F
InChIInChI=1S/C8H9F3N2O4/c1-4-6(15)12-5(14)2-13(4)7(16)17-3-8(9,10)11/h4H,2-3H2,1H3,(H,12,14,15)
InChIKeyPPTUBGUFTJWWKE-UHFFFAOYSA-N
MW254.16 g/mol
LogP0.03
Rot. Bonds1

About 2,2,2-trifluoroethyl 2-methyl-3,5-dioxopiperazine-1-carboxylate

2,2,2-trifluoroethyl 2-methyl-3,5-dioxopiperazine-1-carboxylate (PubChem CID 66074706) has the molecular formula C8H9F3N2O4 and a molecular weight of 254.16 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2-methyl-3,5-dioxopiperazine-1-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2-methyl-3,5-dioxopiperazine-1-carboxylate
PubChem CID66074706
Molecular FormulaC8H9F3N2O4
Molecular Weight254.16 g/mol
Exact Mass254.05
IUPAC Name2,2,2-trifluoroethyl 2-methyl-3,5-dioxopiperazine-1-carboxylate
SMILESCC1C(=O)NC(=O)CN1C(=O)OCC(F)(F)F
InChIInChI=1S/C8H9F3N2O4/c1-4-6(15)12-5(14)2-13(4)7(16)17-3-8(9,10)11/h4H,2-3H2,1H3,(H,12,14,15)
InChIKeyPPTUBGUFTJWWKE-UHFFFAOYSA-N
XLogP0.03
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.16
LogP ≤ 50.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 2-methyl-3,5-dioxopiperazine-1-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 2-methyl-3,5-dioxopiperazine-1-carboxylate (CID 66074706) is 2,2,2-trifluoroethyl 2-methyl-3,5-dioxopiperazine-1-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 2-methyl-3,5-dioxopiperazine-1-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 2-methyl-3,5-dioxopiperazine-1-carboxylate is CC1C(=O)NC(=O)CN1C(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl 2-methyl-3,5-dioxopiperazine-1-carboxylate?
The InChIKey is PPTUBGUFTJWWKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F3N2O4/c1-4-6(15)12-5(14)2-13(4)7(16)17-3-8(9,10)11/h4H,2-3H2,1H3,(H,12,14,15).
What are the key properties of 2,2,2-trifluoroethyl 2-methyl-3,5-dioxopiperazine-1-carboxylate?
2,2,2-trifluoroethyl 2-methyl-3,5-dioxopiperazine-1-carboxylate has a molecular weight of 254.16 g/mol, XLogP of 0.03, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 2-methyl-3,5-dioxopiperazine-1-carboxylate is sourced from PubChem (CID 66074706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).