ethyl 4-methyl-5,6-dioxopiperazine-2-carboxylate

C8H12N2O4 — CID 119053580

IUPACethyl 4-methyl-5,6-dioxopiperazine-2-carboxylate
SMILESCCOC(=O)C1CN(C)C(=O)C(=O)N1
InChIInChI=1S/C8H12N2O4/c1-3-14-8(13)5-4-10(2)7(12)6(11)9-5/h5H,3-4H2,1-2H3,(H,9,11)
InChIKeyVNNGYCCSIPQMHR-UHFFFAOYSA-N
MW200.19 g/mol
LogP-1.49
Rot. Bonds2

About ethyl 4-methyl-5,6-dioxopiperazine-2-carboxylate

ethyl 4-methyl-5,6-dioxopiperazine-2-carboxylate (PubChem CID 119053580) has the molecular formula C8H12N2O4 and a molecular weight of 200.19 g/mol. Its IUPAC name is ethyl 4-methyl-5,6-dioxopiperazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-5,6-dioxopiperazine-2-carboxylate
PubChem CID119053580
Molecular FormulaC8H12N2O4
Molecular Weight200.19 g/mol
Exact Mass200.08
IUPAC Nameethyl 4-methyl-5,6-dioxopiperazine-2-carboxylate
SMILESCCOC(=O)C1CN(C)C(=O)C(=O)N1
InChIInChI=1S/C8H12N2O4/c1-3-14-8(13)5-4-10(2)7(12)6(11)9-5/h5H,3-4H2,1-2H3,(H,9,11)
InChIKeyVNNGYCCSIPQMHR-UHFFFAOYSA-N
XLogP-1.49
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 5-1.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(2-methoxyethyl)-5,6-dioxopiperazine-2-carboxylate
CID 119053586
ethyl (2R)-4-(2-fluorophenyl)-5,6-dioxopiperazine-2-carboxylate
CID 124676690
ethyl (2S)-4-(2-chlorophenyl)-5,6-dioxopiperazine-2-carboxylate
CID 124676693
ethyl (2R)-4-(3-chlorophenyl)-5,6-dioxopiperazine-2-carboxylate
CID 124676696
diethyl pyrrolidine-2,5-dicarboxylate
CID 13228037
benzyl (4R)-1-methyl-2-oxoimidazolidine-4-carboxylate
CID 50999035
diethyl (2R,5S)-1-methylpyrrolidine-2,5-dicarboxylate
CID 13279466
ethyl 4-methylpiperazine-2-carboxylate
CID 12558522
ethyl (2S)-5-oxopyrrolidine-2-carboxylate;methyl (2S)-5-oxopyrrolidine-2-carboxylate
CID 159600459
ethyl 6-methyl-1-oxo-3,4-dihydro-2H-isoquinoline-3-carboxylate
CID 82363876
ethyl (2S)-4-ethyl-5-oxopyrrolidine-2-carboxylate;ethyl (2S)-4-methyl-5-oxopyrrolidine-2-carboxylate
CID 158750029
ethyl (3S)-1-[6-[(4R)-4-ethoxycarbonyl-2,3-dioxopyrrolidin-1-yl]hexyl]-4,5-dioxopyrrolidine-3-carboxylate
CID 92529908

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-5,6-dioxopiperazine-2-carboxylate?
The IUPAC name of ethyl 4-methyl-5,6-dioxopiperazine-2-carboxylate (CID 119053580) is ethyl 4-methyl-5,6-dioxopiperazine-2-carboxylate.
What is the SMILES notation for ethyl 4-methyl-5,6-dioxopiperazine-2-carboxylate?
The canonical SMILES for ethyl 4-methyl-5,6-dioxopiperazine-2-carboxylate is CCOC(=O)C1CN(C)C(=O)C(=O)N1.
What is the InChIKey of ethyl 4-methyl-5,6-dioxopiperazine-2-carboxylate?
The InChIKey is VNNGYCCSIPQMHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O4/c1-3-14-8(13)5-4-10(2)7(12)6(11)9-5/h5H,3-4H2,1-2H3,(H,9,11).
What are the key properties of ethyl 4-methyl-5,6-dioxopiperazine-2-carboxylate?
ethyl 4-methyl-5,6-dioxopiperazine-2-carboxylate has a molecular weight of 200.19 g/mol, XLogP of -1.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-5,6-dioxopiperazine-2-carboxylate is sourced from PubChem (CID 119053580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).