3-(2-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanoic acid

C13H15NO4 — CID 3245308

IUPAC3-(2-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanoic acid
SMILESCC12C(=O)N(CCC(=O)O)C(=O)C1C1C=CC2C1
InChIInChI=1S/C13H15NO4/c1-13-8-3-2-7(6-8)10(13)11(17)14(12(13)18)5-4-9(15)16/h2-3,7-8,10H,4-6H2,1H3,(H,15,16)
InChIKeyZVAJFORRABLTFP-UHFFFAOYSA-N
MW249.27 g/mol
LogP0.66
Rot. Bonds3

About 3-(2-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanoic acid

3-(2-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanoic acid (PubChem CID 3245308) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 3-(2-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanoic acid.

Molecular Properties

Compound Name3-(2-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanoic acid
PubChem CID3245308
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name3-(2-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanoic acid
SMILESCC12C(=O)N(CCC(=O)O)C(=O)C1C1C=CC2C1
InChIInChI=1S/C13H15NO4/c1-13-8-3-2-7(6-8)10(13)11(17)14(12(13)18)5-4-9(15)16/h2-3,7-8,10H,4-6H2,1H3,(H,15,16)
InChIKeyZVAJFORRABLTFP-UHFFFAOYSA-N
XLogP0.66
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanoic acid?
The IUPAC name of 3-(2-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanoic acid (CID 3245308) is 3-(2-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanoic acid.
What is the SMILES notation for 3-(2-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanoic acid?
The canonical SMILES for 3-(2-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanoic acid is CC12C(=O)N(CCC(=O)O)C(=O)C1C1C=CC2C1.
What is the InChIKey of 3-(2-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanoic acid?
The InChIKey is ZVAJFORRABLTFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-13-8-3-2-7(6-8)10(13)11(17)14(12(13)18)5-4-9(15)16/h2-3,7-8,10H,4-6H2,1H3,(H,15,16).
What are the key properties of 3-(2-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanoic acid?
3-(2-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanoic acid has a molecular weight of 249.27 g/mol, XLogP of 0.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanoic acid is sourced from PubChem (CID 3245308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).