methyl 2-ethyl-4-(4-methyl-2,5-dioxopiperazin-1-yl)but-2-enoate

C12H18N2O4 — CID 79937372

IUPACmethyl 2-ethyl-4-(4-methyl-2,5-dioxopiperazin-1-yl)but-2-enoate
SMILESCCC(=CCN1CC(=O)N(C)CC1=O)C(=O)OC
InChIInChI=1S/C12H18N2O4/c1-4-9(12(17)18-3)5-6-14-8-10(15)13(2)7-11(14)16/h5H,4,6-8H2,1-3H3
InChIKeyYWXBLJWIUZPDTD-UHFFFAOYSA-N
MW254.29 g/mol
LogP-0.20
Rot. Bonds4

About methyl 2-ethyl-4-(4-methyl-2,5-dioxopiperazin-1-yl)but-2-enoate

methyl 2-ethyl-4-(4-methyl-2,5-dioxopiperazin-1-yl)but-2-enoate (PubChem CID 79937372) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is methyl 2-ethyl-4-(4-methyl-2,5-dioxopiperazin-1-yl)but-2-enoate.

Molecular Properties

Compound Namemethyl 2-ethyl-4-(4-methyl-2,5-dioxopiperazin-1-yl)but-2-enoate
PubChem CID79937372
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Namemethyl 2-ethyl-4-(4-methyl-2,5-dioxopiperazin-1-yl)but-2-enoate
SMILESCCC(=CCN1CC(=O)N(C)CC1=O)C(=O)OC
InChIInChI=1S/C12H18N2O4/c1-4-9(12(17)18-3)5-6-14-8-10(15)13(2)7-11(14)16/h5H,4,6-8H2,1-3H3
InChIKeyYWXBLJWIUZPDTD-UHFFFAOYSA-N
XLogP-0.20
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 5-0.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (Z)-4-(2,5-dioxo-4-propylpiperazin-1-yl)-2-ethylbut-2-enoate
CID 79937106
methyl 2-ethyl-4-(3-methyl-2-oxoimidazolidin-1-yl)but-2-enoate
CID 77101845
methyl 2-ethyl-4-(4-methyl-3-oxo-1,4-diazepan-1-yl)but-2-enoate
CID 102889480
methyl 2-ethyl-4-(4-methyl-2-oxopyrrolidin-1-yl)but-2-enoate
CID 77101288
methyl 4-(2,5-dioxoimidazolidin-1-yl)-2-ethylbut-2-enoate
CID 77101051
2-(4-methyl-2,5-dioxopiperazin-1-yl)acetaldehyde
CID 79942571
1-methyl-4-prop-2-enylpiperazine-2,5-dione
CID 117026284
methyl 2-ethyl-4-[4-(2-hydroxyethyl)piperazin-1-yl]but-2-enoate
CID 77100759
methyl 2-ethyl-4-(4-methyl-2,3-dioxopyrazin-1-yl)but-2-enoate
CID 79023601
methyl (Z)-2-ethyl-4-(2-oxo-3-propylimidazol-1-yl)but-2-enoate
CID 80579253
1-(5-hydroxypentyl)-4-methylpiperazine-2,5-dione
CID 115825071
methyl 4-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-ethylbut-2-enoate
CID 79886245

Frequently Asked Questions

What is the IUPAC name of methyl 2-ethyl-4-(4-methyl-2,5-dioxopiperazin-1-yl)but-2-enoate?
The IUPAC name of methyl 2-ethyl-4-(4-methyl-2,5-dioxopiperazin-1-yl)but-2-enoate (CID 79937372) is methyl 2-ethyl-4-(4-methyl-2,5-dioxopiperazin-1-yl)but-2-enoate.
What is the SMILES notation for methyl 2-ethyl-4-(4-methyl-2,5-dioxopiperazin-1-yl)but-2-enoate?
The canonical SMILES for methyl 2-ethyl-4-(4-methyl-2,5-dioxopiperazin-1-yl)but-2-enoate is CCC(=CCN1CC(=O)N(C)CC1=O)C(=O)OC.
What is the InChIKey of methyl 2-ethyl-4-(4-methyl-2,5-dioxopiperazin-1-yl)but-2-enoate?
The InChIKey is YWXBLJWIUZPDTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-4-9(12(17)18-3)5-6-14-8-10(15)13(2)7-11(14)16/h5H,4,6-8H2,1-3H3.
What are the key properties of methyl 2-ethyl-4-(4-methyl-2,5-dioxopiperazin-1-yl)but-2-enoate?
methyl 2-ethyl-4-(4-methyl-2,5-dioxopiperazin-1-yl)but-2-enoate has a molecular weight of 254.29 g/mol, XLogP of -0.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethyl-4-(4-methyl-2,5-dioxopiperazin-1-yl)but-2-enoate is sourced from PubChem (CID 79937372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).