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

C12H13NO4 — CID 2793407

IUPAC3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanoic acid
SMILESO=C(O)CCN1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C12H13NO4/c14-8(15)3-4-13-11(16)9-6-1-2-7(5-6)10(9)12(13)17/h1-2,6-7,9-10H,3-5H2,(H,14,15)
InChIKeyOEHPDRUJDIEYEF-UHFFFAOYSA-N
MW235.24 g/mol
LogP0.27
Rot. Bonds3

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

3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanoic acid (PubChem CID 2793407) has the molecular formula C12H13NO4 and a molecular weight of 235.24 g/mol. Its IUPAC name is 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanoic acid.

Molecular Properties

Compound Name3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanoic acid
PubChem CID2793407
Molecular FormulaC12H13NO4
Molecular Weight235.24 g/mol
Exact Mass235.08
IUPAC Name3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanoic acid
SMILESO=C(O)CCN1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C12H13NO4/c14-8(15)3-4-13-11(16)9-6-1-2-7(5-6)10(9)12(13)17/h1-2,6-7,9-10H,3-5H2,(H,14,15)
InChIKeyOEHPDRUJDIEYEF-UHFFFAOYSA-N
XLogP0.27
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 50.27
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-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanoic acid?
The IUPAC name of 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanoic acid (CID 2793407) is 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanoic acid.
What is the SMILES notation for 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanoic acid?
The canonical SMILES for 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanoic acid is O=C(O)CCN1C(=O)C2C3C=CC(C3)C2C1=O.
What is the InChIKey of 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanoic acid?
The InChIKey is OEHPDRUJDIEYEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO4/c14-8(15)3-4-13-11(16)9-6-1-2-7(5-6)10(9)12(13)17/h1-2,6-7,9-10H,3-5H2,(H,14,15).
What are the key properties of 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanoic acid?
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanoic acid has a molecular weight of 235.24 g/mol, XLogP of 0.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)propanoic acid is sourced from PubChem (CID 2793407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).