2-(4-methyl-2,3-dioxopiperazin-1-yl)butanoic acid

C9H14N2O4 — CID 20955814

IUPAC2-(4-methyl-2,3-dioxopiperazin-1-yl)butanoic acid
SMILESCCC(C(=O)O)N1CCN(C)C(=O)C1=O
InChIInChI=1S/C9H14N2O4/c1-3-6(9(14)15)11-5-4-10(2)7(12)8(11)13/h6H,3-5H2,1-2H3,(H,14,15)
InChIKeyDCTLQHKAYGJQTL-UHFFFAOYSA-N
MW214.22 g/mol
LogP-0.85
Rot. Bonds3

About 2-(4-methyl-2,3-dioxopiperazin-1-yl)butanoic acid

2-(4-methyl-2,3-dioxopiperazin-1-yl)butanoic acid (PubChem CID 20955814) has the molecular formula C9H14N2O4 and a molecular weight of 214.22 g/mol. Its IUPAC name is 2-(4-methyl-2,3-dioxopiperazin-1-yl)butanoic acid.

Molecular Properties

Compound Name2-(4-methyl-2,3-dioxopiperazin-1-yl)butanoic acid
PubChem CID20955814
Molecular FormulaC9H14N2O4
Molecular Weight214.22 g/mol
Exact Mass214.10
IUPAC Name2-(4-methyl-2,3-dioxopiperazin-1-yl)butanoic acid
SMILESCCC(C(=O)O)N1CCN(C)C(=O)C1=O
InChIInChI=1S/C9H14N2O4/c1-3-6(9(14)15)11-5-4-10(2)7(12)8(11)13/h6H,3-5H2,1-2H3,(H,14,15)
InChIKeyDCTLQHKAYGJQTL-UHFFFAOYSA-N
XLogP-0.85
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 5-0.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(4-methyl-2,3-dioxopiperazin-1-yl)butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-2,3-dioxopiperazin-1-yl)butanoic acid?
The IUPAC name of 2-(4-methyl-2,3-dioxopiperazin-1-yl)butanoic acid (CID 20955814) is 2-(4-methyl-2,3-dioxopiperazin-1-yl)butanoic acid.
What is the SMILES notation for 2-(4-methyl-2,3-dioxopiperazin-1-yl)butanoic acid?
The canonical SMILES for 2-(4-methyl-2,3-dioxopiperazin-1-yl)butanoic acid is CCC(C(=O)O)N1CCN(C)C(=O)C1=O.
What is the InChIKey of 2-(4-methyl-2,3-dioxopiperazin-1-yl)butanoic acid?
The InChIKey is DCTLQHKAYGJQTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O4/c1-3-6(9(14)15)11-5-4-10(2)7(12)8(11)13/h6H,3-5H2,1-2H3,(H,14,15).
What are the key properties of 2-(4-methyl-2,3-dioxopiperazin-1-yl)butanoic acid?
2-(4-methyl-2,3-dioxopiperazin-1-yl)butanoic acid has a molecular weight of 214.22 g/mol, XLogP of -0.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-2,3-dioxopiperazin-1-yl)butanoic acid is sourced from PubChem (CID 20955814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).