2,2,2-trifluoroethyl 2-ethyl-3-oxopiperazine-1-carboxylate

C9H13F3N2O3 — CID 63661158

IUPAC2,2,2-trifluoroethyl 2-ethyl-3-oxopiperazine-1-carboxylate
SMILESCCC1C(=O)NCCN1C(=O)OCC(F)(F)F
InChIInChI=1S/C9H13F3N2O3/c1-2-6-7(15)13-3-4-14(6)8(16)17-5-9(10,11)12/h6H,2-5H2,1H3,(H,13,15)
InChIKeyKKQCRTASRVQXDP-UHFFFAOYSA-N
MW254.21 g/mol
LogP0.90
Rot. Bonds2

About 2,2,2-trifluoroethyl 2-ethyl-3-oxopiperazine-1-carboxylate

2,2,2-trifluoroethyl 2-ethyl-3-oxopiperazine-1-carboxylate (PubChem CID 63661158) has the molecular formula C9H13F3N2O3 and a molecular weight of 254.21 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2-ethyl-3-oxopiperazine-1-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2-ethyl-3-oxopiperazine-1-carboxylate
PubChem CID63661158
Molecular FormulaC9H13F3N2O3
Molecular Weight254.21 g/mol
Exact Mass254.09
IUPAC Name2,2,2-trifluoroethyl 2-ethyl-3-oxopiperazine-1-carboxylate
SMILESCCC1C(=O)NCCN1C(=O)OCC(F)(F)F
InChIInChI=1S/C9H13F3N2O3/c1-2-6-7(15)13-3-4-14(6)8(16)17-5-9(10,11)12/h6H,2-5H2,1H3,(H,13,15)
InChIKeyKKQCRTASRVQXDP-UHFFFAOYSA-N
XLogP0.90
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.21
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(2-ethyl-3-oxopiperazin-1-yl)-2-oxoacetate
CID 63603542
(2S)-2-ethyl-3-oxopiperazine-1-carbothioamide
CID 95240750
4-(4-ethoxybutanoyl)-3-ethylpiperazin-2-one
CID 78947868
3-(2-ethyl-3-oxopiperazin-1-yl)-3-oxopropanethioamide
CID 63603860
(3S)-3-ethyl-4-(3-piperidin-4-ylpropanoyl)piperazin-2-one
CID 124559943
3-ethyl-4-(3-methyl-2-propan-2-ylbutanoyl)piperazin-2-one
CID 114282285
4-(2-bromopropanoyl)-3-ethylpiperazin-2-one
CID 107905248
3-ethyl-4-(2-methylcyclopropanecarbonyl)piperazin-2-one
CID 63602423
3-ethyl-4-[6-(trifluoromethyl)pyridine-3-carbonyl]piperazin-2-one
CID 63602774
3-ethyl-4-(3-methylsulfonylpropanoyl)piperazin-2-one
CID 63600127
4-(2-aminopentanoyl)-3-ethylpiperazin-2-one
CID 63602807
4-(4-amino-3-methylbutanoyl)-3-ethylpiperazin-2-one
CID 81080644

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 2-ethyl-3-oxopiperazine-1-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 2-ethyl-3-oxopiperazine-1-carboxylate (CID 63661158) is 2,2,2-trifluoroethyl 2-ethyl-3-oxopiperazine-1-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 2-ethyl-3-oxopiperazine-1-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 2-ethyl-3-oxopiperazine-1-carboxylate is CCC1C(=O)NCCN1C(=O)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl 2-ethyl-3-oxopiperazine-1-carboxylate?
The InChIKey is KKQCRTASRVQXDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2O3/c1-2-6-7(15)13-3-4-14(6)8(16)17-5-9(10,11)12/h6H,2-5H2,1H3,(H,13,15).
What are the key properties of 2,2,2-trifluoroethyl 2-ethyl-3-oxopiperazine-1-carboxylate?
2,2,2-trifluoroethyl 2-ethyl-3-oxopiperazine-1-carboxylate has a molecular weight of 254.21 g/mol, XLogP of 0.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 2-ethyl-3-oxopiperazine-1-carboxylate is sourced from PubChem (CID 63661158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).