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

C11H16N2O4 — CID 77111230

IUPAC4-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-3-methylbut-2-enoic acid
SMILESCC(=CC(=O)O)CN1CC(=O)NC(=O)C1(C)C
InChIInChI=1S/C11H16N2O4/c1-7(4-9(15)16)5-13-6-8(14)12-10(17)11(13,2)3/h4H,5-6H2,1-3H3,(H,15,16)(H,12,14,17)
InChIKeyUWPTUYKQFSQRHN-UHFFFAOYSA-N
MW240.26 g/mol
LogP-0.25
Rot. Bonds3

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

4-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-3-methylbut-2-enoic acid (PubChem CID 77111230) has the molecular formula C11H16N2O4 and a molecular weight of 240.26 g/mol. Its IUPAC name is 4-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-3-methylbut-2-enoic acid
PubChem CID77111230
Molecular FormulaC11H16N2O4
Molecular Weight240.26 g/mol
Exact Mass240.11
IUPAC Name4-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-3-methylbut-2-enoic acid
SMILESCC(=CC(=O)O)CN1CC(=O)NC(=O)C1(C)C
InChIInChI=1S/C11H16N2O4/c1-7(4-9(15)16)5-13-6-8(14)12-10(17)11(13,2)3/h4H,5-6H2,1-3H3,(H,15,16)(H,12,14,17)
InChIKeyUWPTUYKQFSQRHN-UHFFFAOYSA-N
XLogP-0.25
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 5-0.25
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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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-3-methylbut-2-enoic acid?
The IUPAC name of 4-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-3-methylbut-2-enoic acid (CID 77111230) is 4-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-3-methylbut-2-enoic acid.
What is the SMILES notation for 4-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-3-methylbut-2-enoic acid?
The canonical SMILES for 4-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-3-methylbut-2-enoic acid is CC(=CC(=O)O)CN1CC(=O)NC(=O)C1(C)C.
What is the InChIKey of 4-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-3-methylbut-2-enoic acid?
The InChIKey is UWPTUYKQFSQRHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4/c1-7(4-9(15)16)5-13-6-8(14)12-10(17)11(13,2)3/h4H,5-6H2,1-3H3,(H,15,16)(H,12,14,17).
What are the key properties of 4-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-3-methylbut-2-enoic acid?
4-(2,2-dimethyl-3,5-dioxopiperazin-1-yl)-3-methylbut-2-enoic acid has a molecular weight of 240.26 g/mol, XLogP of -0.25, 3 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)-3-methylbut-2-enoic acid is sourced from PubChem (CID 77111230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).