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

C12H13NO5 — CID 67702528

IUPAC3-(4-hydroxy-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-2-yl)propanoic acid
SMILESO=C(O)CCC12C(=O)N(O)C(=O)C1C1C=CC2C1
InChIInChI=1S/C12H13NO5/c14-8(15)3-4-12-7-2-1-6(5-7)9(12)10(16)13(18)11(12)17/h1-2,6-7,9,18H,3-5H2,(H,14,15)
InChIKeyLDLHPCYIYLWGGT-UHFFFAOYSA-N
MW251.24 g/mol
LogP0.42
Rot. Bonds3

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

3-(4-hydroxy-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-2-yl)propanoic acid (PubChem CID 67702528) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is 3-(4-hydroxy-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(4-hydroxy-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-2-yl)propanoic acid
PubChem CID67702528
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Name3-(4-hydroxy-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-2-yl)propanoic acid
SMILESO=C(O)CCC12C(=O)N(O)C(=O)C1C1C=CC2C1
InChIInChI=1S/C12H13NO5/c14-8(15)3-4-12-7-2-1-6(5-7)9(12)10(16)13(18)11(12)17/h1-2,6-7,9,18H,3-5H2,(H,14,15)
InChIKeyLDLHPCYIYLWGGT-UHFFFAOYSA-N
XLogP0.42
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'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-(4-hydroxy-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-2-yl)propanoic acid?
The IUPAC name of 3-(4-hydroxy-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-2-yl)propanoic acid (CID 67702528) is 3-(4-hydroxy-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-2-yl)propanoic acid.
What is the SMILES notation for 3-(4-hydroxy-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-2-yl)propanoic acid?
The canonical SMILES for 3-(4-hydroxy-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-2-yl)propanoic acid is O=C(O)CCC12C(=O)N(O)C(=O)C1C1C=CC2C1.
What is the InChIKey of 3-(4-hydroxy-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-2-yl)propanoic acid?
The InChIKey is LDLHPCYIYLWGGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5/c14-8(15)3-4-12-7-2-1-6(5-7)9(12)10(16)13(18)11(12)17/h1-2,6-7,9,18H,3-5H2,(H,14,15).
What are the key properties of 3-(4-hydroxy-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-2-yl)propanoic acid?
3-(4-hydroxy-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-2-yl)propanoic acid has a molecular weight of 251.24 g/mol, XLogP of 0.42, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxy-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-2-yl)propanoic acid is sourced from PubChem (CID 67702528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).