3-[2-(1H-imidazol-5-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid

C14H15N3O4 — CID 4914401

IUPAC3-[2-(1H-imidazol-5-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
SMILESO=C(O)C1C2C=CC3(CN(CCc4cnc[nH]4)C(=O)C13)O2
InChIInChI=1S/C14H15N3O4/c18-12-11-10(13(19)20)9-1-3-14(11,21-9)6-17(12)4-2-8-5-15-7-16-8/h1,3,5,7,9-11H,2,4,6H2,(H,15,16)(H,19,20)
InChIKeyHKRDQIOLLIIWLB-UHFFFAOYSA-N
MW289.29 g/mol
LogP-0.18
Rot. Bonds4

About 3-[2-(1H-imidazol-5-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid

3-[2-(1H-imidazol-5-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid (PubChem CID 4914401) has the molecular formula C14H15N3O4 and a molecular weight of 289.29 g/mol. Its IUPAC name is 3-[2-(1H-imidazol-5-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid.

Molecular Properties

Compound Name3-[2-(1H-imidazol-5-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
PubChem CID4914401
Molecular FormulaC14H15N3O4
Molecular Weight289.29 g/mol
Exact Mass289.11
IUPAC Name3-[2-(1H-imidazol-5-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
SMILESO=C(O)C1C2C=CC3(CN(CCc4cnc[nH]4)C(=O)C13)O2
InChIInChI=1S/C14H15N3O4/c18-12-11-10(13(19)20)9-1-3-14(11,21-9)6-17(12)4-2-8-5-15-7-16-8/h1,3,5,7,9-11H,2,4,6H2,(H,15,16)(H,19,20)
InChIKeyHKRDQIOLLIIWLB-UHFFFAOYSA-N
XLogP-0.18
TPSA95.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 5-0.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(1H-imidazol-5-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
The IUPAC name of 3-[2-(1H-imidazol-5-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid (CID 4914401) is 3-[2-(1H-imidazol-5-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid.
What is the SMILES notation for 3-[2-(1H-imidazol-5-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
The canonical SMILES for 3-[2-(1H-imidazol-5-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid is O=C(O)C1C2C=CC3(CN(CCc4cnc[nH]4)C(=O)C13)O2.
What is the InChIKey of 3-[2-(1H-imidazol-5-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
The InChIKey is HKRDQIOLLIIWLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4/c18-12-11-10(13(19)20)9-1-3-14(11,21-9)6-17(12)4-2-8-5-15-7-16-8/h1,3,5,7,9-11H,2,4,6H2,(H,15,16)(H,19,20).
What are the key properties of 3-[2-(1H-imidazol-5-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
3-[2-(1H-imidazol-5-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid has a molecular weight of 289.29 g/mol, XLogP of -0.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1H-imidazol-5-yl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid is sourced from PubChem (CID 4914401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).