3-(2-ethoxy-2-oxoethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid

C13H15NO6 — CID 3151656

IUPAC3-(2-ethoxy-2-oxoethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
SMILESCCOC(=O)CN1CC23C=CC(O2)C(C(=O)O)C3C1=O
InChIInChI=1S/C13H15NO6/c1-2-19-8(15)5-14-6-13-4-3-7(20-13)9(12(17)18)10(13)11(14)16/h3-4,7,9-10H,2,5-6H2,1H3,(H,17,18)
InChIKeyHLRQJAXOZIIORA-UHFFFAOYSA-N
MW281.26 g/mol
LogP-0.58
Rot. Bonds4

About 3-(2-ethoxy-2-oxoethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid

3-(2-ethoxy-2-oxoethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid (PubChem CID 3151656) has the molecular formula C13H15NO6 and a molecular weight of 281.26 g/mol. Its IUPAC name is 3-(2-ethoxy-2-oxoethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid.

Molecular Properties

Compound Name3-(2-ethoxy-2-oxoethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
PubChem CID3151656
Molecular FormulaC13H15NO6
Molecular Weight281.26 g/mol
Exact Mass281.09
IUPAC Name3-(2-ethoxy-2-oxoethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
SMILESCCOC(=O)CN1CC23C=CC(O2)C(C(=O)O)C3C1=O
InChIInChI=1S/C13H15NO6/c1-2-19-8(15)5-14-6-13-4-3-7(20-13)9(12(17)18)10(13)11(14)16/h3-4,7,9-10H,2,5-6H2,1H3,(H,17,18)
InChIKeyHLRQJAXOZIIORA-UHFFFAOYSA-N
XLogP-0.58
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 5-0.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(2-ethoxy-2-oxoethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic 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 3-(2-ethoxy-2-oxoethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
The IUPAC name of 3-(2-ethoxy-2-oxoethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid (CID 3151656) is 3-(2-ethoxy-2-oxoethyl)-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-ethoxy-2-oxoethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
The canonical SMILES for 3-(2-ethoxy-2-oxoethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid is CCOC(=O)CN1CC23C=CC(O2)C(C(=O)O)C3C1=O.
What is the InChIKey of 3-(2-ethoxy-2-oxoethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
The InChIKey is HLRQJAXOZIIORA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO6/c1-2-19-8(15)5-14-6-13-4-3-7(20-13)9(12(17)18)10(13)11(14)16/h3-4,7,9-10H,2,5-6H2,1H3,(H,17,18).
What are the key properties of 3-(2-ethoxy-2-oxoethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
3-(2-ethoxy-2-oxoethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid has a molecular weight of 281.26 g/mol, XLogP of -0.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxy-2-oxoethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid is sourced from PubChem (CID 3151656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).