4-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-2-ethylbut-2-enoic acid

C12H18N2O4 — CID 77112088

IUPAC4-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-2-ethylbut-2-enoic acid
SMILESCCC(=CCN1CC(=O)NC(=O)C1(C)C)C(=O)O
InChIInChI=1S/C12H18N2O4/c1-4-8(10(16)17)5-6-14-7-9(15)13-11(18)12(14,2)3/h5H,4,6-7H2,1-3H3,(H,16,17)(H,13,15,18)
InChIKeyZFPQRBFUMSLQFR-UHFFFAOYSA-N
MW254.29 g/mol
LogP0.14
Rot. Bonds4

About 4-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-2-ethylbut-2-enoic acid

4-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-2-ethylbut-2-enoic acid (PubChem CID 77112088) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is 4-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-2-ethylbut-2-enoic acid.

Molecular Properties

Compound Name4-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-2-ethylbut-2-enoic acid
PubChem CID77112088
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name4-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-2-ethylbut-2-enoic acid
SMILESCCC(=CCN1CC(=O)NC(=O)C1(C)C)C(=O)O
InChIInChI=1S/C12H18N2O4/c1-4-8(10(16)17)5-6-14-7-9(15)13-11(18)12(14,2)3/h5H,4,6-7H2,1-3H3,(H,16,17)(H,13,15,18)
InChIKeyZFPQRBFUMSLQFR-UHFFFAOYSA-N
XLogP0.14
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-2-methylpropanoic acid
CID 66073616
2-[(2,2-dimethyl-3,5-dioxopiperazin-1-yl)methyl]prop-2-enoic acid
CID 66075748
4-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-3-methylbut-2-enoic acid
CID 77111230
2-[2-[(2,2-dimethyl-3,5-dioxopiperazin-1-yl)methyl]phenyl]acetic acid
CID 115462958
4-(3-methoxy-2-oxopropyl)-3,3-dimethylpiperazine-2,6-dione
CID 107507470
4-[2-(ethylamino)ethyl]-3,3-dimethylpiperazine-2,6-dione
CID 66073599
2-ethyl-4-(2-oxopyrrolidin-1-yl)but-2-enoic acid
CID 77100831
3,3-dimethyl-4-(2-oxo-2-piperazin-1-ylethyl)piperazine-2,6-dione
CID 66076498
4-(2,2-dimethyl-3-oxopiperazin-1-yl)-2-methylbut-2-enoic acid
CID 77074223
2-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)pentanoic acid
CID 83042036
4-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-4-oxobut-2-enoic acid
CID 77112084
4-[(2,2-dimethyl-3,5-dioxopiperazin-1-yl)methyl]-2-fluorobenzoic acid
CID 106699342

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-2-ethylbut-2-enoic acid?
The IUPAC name of 4-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-2-ethylbut-2-enoic acid (CID 77112088) is 4-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-2-ethylbut-2-enoic acid.
What is the SMILES notation for 4-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-2-ethylbut-2-enoic acid?
The canonical SMILES for 4-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-2-ethylbut-2-enoic acid is CCC(=CCN1CC(=O)NC(=O)C1(C)C)C(=O)O.
What is the InChIKey of 4-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-2-ethylbut-2-enoic acid?
The InChIKey is ZFPQRBFUMSLQFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-4-8(10(16)17)5-6-14-7-9(15)13-11(18)12(14,2)3/h5H,4,6-7H2,1-3H3,(H,16,17)(H,13,15,18).
What are the key properties of 4-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-2-ethylbut-2-enoic acid?
4-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-2-ethylbut-2-enoic acid has a molecular weight of 254.29 g/mol, XLogP of 0.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-2-ethylbut-2-enoic acid is sourced from PubChem (CID 77112088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).