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

C8H10N2O5 — CID 66083698

IUPAC4-(3,5-dioxopiperazin-1-yl)-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1CC(=O)NC(=O)C1
InChIInChI=1S/C8H10N2O5/c11-5-3-10(4-6(12)9-5)7(13)1-2-8(14)15/h1-4H2,(H,14,15)(H,9,11,12)
InChIKeyWXIXCGUBWJWWMB-UHFFFAOYSA-N
MW214.18 g/mol
LogP-1.66
Rot. Bonds3

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

4-(3,5-dioxopiperazin-1-yl)-4-oxobutanoic acid (PubChem CID 66083698) has the molecular formula C8H10N2O5 and a molecular weight of 214.18 g/mol. Its IUPAC name is 4-(3,5-dioxopiperazin-1-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(3,5-dioxopiperazin-1-yl)-4-oxobutanoic acid
PubChem CID66083698
Molecular FormulaC8H10N2O5
Molecular Weight214.18 g/mol
Exact Mass214.06
IUPAC Name4-(3,5-dioxopiperazin-1-yl)-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)N1CC(=O)NC(=O)C1
InChIInChI=1S/C8H10N2O5/c11-5-3-10(4-6(12)9-5)7(13)1-2-8(14)15/h1-4H2,(H,14,15)(H,9,11,12)
InChIKeyWXIXCGUBWJWWMB-UHFFFAOYSA-N
XLogP-1.66
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.18
LogP ≤ 5-1.66
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-(3,5-dioxopiperazin-1-yl)-4-oxobutanoic acid?
The IUPAC name of 4-(3,5-dioxopiperazin-1-yl)-4-oxobutanoic acid (CID 66083698) is 4-(3,5-dioxopiperazin-1-yl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(3,5-dioxopiperazin-1-yl)-4-oxobutanoic acid?
The canonical SMILES for 4-(3,5-dioxopiperazin-1-yl)-4-oxobutanoic acid is O=C(O)CCC(=O)N1CC(=O)NC(=O)C1.
What is the InChIKey of 4-(3,5-dioxopiperazin-1-yl)-4-oxobutanoic acid?
The InChIKey is WXIXCGUBWJWWMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O5/c11-5-3-10(4-6(12)9-5)7(13)1-2-8(14)15/h1-4H2,(H,14,15)(H,9,11,12).
What are the key properties of 4-(3,5-dioxopiperazin-1-yl)-4-oxobutanoic acid?
4-(3,5-dioxopiperazin-1-yl)-4-oxobutanoic acid has a molecular weight of 214.18 g/mol, XLogP of -1.66, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dioxopiperazin-1-yl)-4-oxobutanoic acid is sourced from PubChem (CID 66083698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).