4-(4-ethyl-2,3-dioxopiperazin-1-yl)-3-methylbut-2-enoic acid

C11H16N2O4 — CID 77005760

IUPAC4-(4-ethyl-2,3-dioxopiperazin-1-yl)-3-methylbut-2-enoic acid
SMILESCCN1CCN(CC(C)=CC(=O)O)C(=O)C1=O
InChIInChI=1S/C11H16N2O4/c1-3-12-4-5-13(11(17)10(12)16)7-8(2)6-9(14)15/h6H,3-5,7H2,1-2H3,(H,14,15)
InChIKeyDQXHVVLRVGYQJQ-UHFFFAOYSA-N
MW240.26 g/mol
LogP-0.29
Rot. Bonds4

About 4-(4-ethyl-2,3-dioxopiperazin-1-yl)-3-methylbut-2-enoic acid

4-(4-ethyl-2,3-dioxopiperazin-1-yl)-3-methylbut-2-enoic acid (PubChem CID 77005760) has the molecular formula C11H16N2O4 and a molecular weight of 240.26 g/mol. Its IUPAC name is 4-(4-ethyl-2,3-dioxopiperazin-1-yl)-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-(4-ethyl-2,3-dioxopiperazin-1-yl)-3-methylbut-2-enoic acid
PubChem CID77005760
Molecular FormulaC11H16N2O4
Molecular Weight240.26 g/mol
Exact Mass240.11
IUPAC Name4-(4-ethyl-2,3-dioxopiperazin-1-yl)-3-methylbut-2-enoic acid
SMILESCCN1CCN(CC(C)=CC(=O)O)C(=O)C1=O
InChIInChI=1S/C11H16N2O4/c1-3-12-4-5-13(11(17)10(12)16)7-8(2)6-9(14)15/h6H,3-5,7H2,1-2H3,(H,14,15)
InChIKeyDQXHVVLRVGYQJQ-UHFFFAOYSA-N
XLogP-0.29
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 5-0.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-ethyl-2,3-dioxopiperazin-1-yl)-3-methylbut-2-enoic acid?
The IUPAC name of 4-(4-ethyl-2,3-dioxopiperazin-1-yl)-3-methylbut-2-enoic acid (CID 77005760) is 4-(4-ethyl-2,3-dioxopiperazin-1-yl)-3-methylbut-2-enoic acid.
What is the SMILES notation for 4-(4-ethyl-2,3-dioxopiperazin-1-yl)-3-methylbut-2-enoic acid?
The canonical SMILES for 4-(4-ethyl-2,3-dioxopiperazin-1-yl)-3-methylbut-2-enoic acid is CCN1CCN(CC(C)=CC(=O)O)C(=O)C1=O.
What is the InChIKey of 4-(4-ethyl-2,3-dioxopiperazin-1-yl)-3-methylbut-2-enoic acid?
The InChIKey is DQXHVVLRVGYQJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4/c1-3-12-4-5-13(11(17)10(12)16)7-8(2)6-9(14)15/h6H,3-5,7H2,1-2H3,(H,14,15).
What are the key properties of 4-(4-ethyl-2,3-dioxopiperazin-1-yl)-3-methylbut-2-enoic acid?
4-(4-ethyl-2,3-dioxopiperazin-1-yl)-3-methylbut-2-enoic acid has a molecular weight of 240.26 g/mol, XLogP of -0.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethyl-2,3-dioxopiperazin-1-yl)-3-methylbut-2-enoic acid is sourced from PubChem (CID 77005760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).