4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)butanoic acid

C13H15NO4 — CID 2790628

IUPAC4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)butanoic acid
SMILESO=C(O)CCCN1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C13H15NO4/c15-9(16)2-1-5-14-12(17)10-7-3-4-8(6-7)11(10)13(14)18/h3-4,7-8,10-11H,1-2,5-6H2,(H,15,16)
InChIKeyWGPBWBNVJMUVEK-UHFFFAOYSA-N
MW249.27 g/mol
LogP0.66
Rot. Bonds4

About 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)butanoic acid

4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)butanoic acid (PubChem CID 2790628) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)butanoic acid.

Molecular Properties

Compound Name4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)butanoic acid
PubChem CID2790628
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)butanoic acid
SMILESO=C(O)CCCN1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C13H15NO4/c15-9(16)2-1-5-14-12(17)10-7-3-4-8(6-7)11(10)13(14)18/h3-4,7-8,10-11H,1-2,5-6H2,(H,15,16)
InChIKeyWGPBWBNVJMUVEK-UHFFFAOYSA-N
XLogP0.66
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-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 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)butanoic acid?
The IUPAC name of 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)butanoic acid (CID 2790628) is 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)butanoic acid.
What is the SMILES notation for 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)butanoic acid?
The canonical SMILES for 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)butanoic acid is O=C(O)CCCN1C(=O)C2C3C=CC(C3)C2C1=O.
What is the InChIKey of 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)butanoic acid?
The InChIKey is WGPBWBNVJMUVEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c15-9(16)2-1-5-14-12(17)10-7-3-4-8(6-7)11(10)13(14)18/h3-4,7-8,10-11H,1-2,5-6H2,(H,15,16).
What are the key properties of 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)butanoic acid?
4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)butanoic acid has a molecular weight of 249.27 g/mol, XLogP of 0.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)butanoic acid is sourced from PubChem (CID 2790628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).