4-(2-ethyl-3,5-dioxopiperazin-1-yl)-4-oxobutanoic acid

C10H14N2O5 — CID 66067143

IUPAC4-(2-ethyl-3,5-dioxopiperazin-1-yl)-4-oxobutanoic acid
SMILESCCC1C(=O)NC(=O)CN1C(=O)CCC(=O)O
InChIInChI=1S/C10H14N2O5/c1-2-6-10(17)11-7(13)5-12(6)8(14)3-4-9(15)16/h6H,2-5H2,1H3,(H,15,16)(H,11,13,17)
InChIKeyUNBMFOBEPZYXAS-UHFFFAOYSA-N
MW242.23 g/mol
LogP-0.89
Rot. Bonds4

About 4-(2-ethyl-3,5-dioxopiperazin-1-yl)-4-oxobutanoic acid

4-(2-ethyl-3,5-dioxopiperazin-1-yl)-4-oxobutanoic acid (PubChem CID 66067143) has the molecular formula C10H14N2O5 and a molecular weight of 242.23 g/mol. Its IUPAC name is 4-(2-ethyl-3,5-dioxopiperazin-1-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(2-ethyl-3,5-dioxopiperazin-1-yl)-4-oxobutanoic acid
PubChem CID66067143
Molecular FormulaC10H14N2O5
Molecular Weight242.23 g/mol
Exact Mass242.09
IUPAC Name4-(2-ethyl-3,5-dioxopiperazin-1-yl)-4-oxobutanoic acid
SMILESCCC1C(=O)NC(=O)CN1C(=O)CCC(=O)O
InChIInChI=1S/C10H14N2O5/c1-2-6-10(17)11-7(13)5-12(6)8(14)3-4-9(15)16/h6H,2-5H2,1H3,(H,15,16)(H,11,13,17)
InChIKeyUNBMFOBEPZYXAS-UHFFFAOYSA-N
XLogP-0.89
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 5-0.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-ethyl-3,5-dioxopiperazin-1-yl)-4-oxobutanoic acid?
The IUPAC name of 4-(2-ethyl-3,5-dioxopiperazin-1-yl)-4-oxobutanoic acid (CID 66067143) is 4-(2-ethyl-3,5-dioxopiperazin-1-yl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(2-ethyl-3,5-dioxopiperazin-1-yl)-4-oxobutanoic acid?
The canonical SMILES for 4-(2-ethyl-3,5-dioxopiperazin-1-yl)-4-oxobutanoic acid is CCC1C(=O)NC(=O)CN1C(=O)CCC(=O)O.
What is the InChIKey of 4-(2-ethyl-3,5-dioxopiperazin-1-yl)-4-oxobutanoic acid?
The InChIKey is UNBMFOBEPZYXAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O5/c1-2-6-10(17)11-7(13)5-12(6)8(14)3-4-9(15)16/h6H,2-5H2,1H3,(H,15,16)(H,11,13,17).
What are the key properties of 4-(2-ethyl-3,5-dioxopiperazin-1-yl)-4-oxobutanoic acid?
4-(2-ethyl-3,5-dioxopiperazin-1-yl)-4-oxobutanoic acid has a molecular weight of 242.23 g/mol, XLogP of -0.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethyl-3,5-dioxopiperazin-1-yl)-4-oxobutanoic acid is sourced from PubChem (CID 66067143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).