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

C17H17NO4 — CID 3154602

IUPAC3-(2-ethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
SMILESCCc1ccccc1N1CC23C=CC(O2)C(C(=O)O)C3C1=O
InChIInChI=1S/C17H17NO4/c1-2-10-5-3-4-6-11(10)18-9-17-8-7-12(22-17)13(16(20)21)14(17)15(18)19/h3-8,12-14H,2,9H2,1H3,(H,20,21)
InChIKeyXQUKRSXQGQAECI-UHFFFAOYSA-N
MW299.33 g/mol
LogP1.62
Rot. Bonds3

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

3-(2-ethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid (PubChem CID 3154602) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is 3-(2-ethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid.

Molecular Properties

Compound Name3-(2-ethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
PubChem CID3154602
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Name3-(2-ethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
SMILESCCc1ccccc1N1CC23C=CC(O2)C(C(=O)O)C3C1=O
InChIInChI=1S/C17H17NO4/c1-2-10-5-3-4-6-11(10)18-9-17-8-7-12(22-17)13(16(20)21)14(17)15(18)19/h3-8,12-14H,2,9H2,1H3,(H,20,21)
InChIKeyXQUKRSXQGQAECI-UHFFFAOYSA-N
XLogP1.62
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 653686
CID 653686
CID 3154603
CID 3154603
CID 3243505
CID 3243505
CID 3735508
CID 3735508
CID 581389
CID 581389
CID 3154605
CID 3154605
CID 2832292
CID 2832292
CID 3154648
CID 3154648
CID 3236727
CID 3236727
CID 3237261
CID 3237261
CID 3360476
CID 3360476
CID 5310814
CID 5310814

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
The IUPAC name of 3-(2-ethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid (CID 3154602) is 3-(2-ethylphenyl)-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-ethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
The canonical SMILES for 3-(2-ethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid is CCc1ccccc1N1CC23C=CC(O2)C(C(=O)O)C3C1=O.
What is the InChIKey of 3-(2-ethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
The InChIKey is XQUKRSXQGQAECI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4/c1-2-10-5-3-4-6-11(10)18-9-17-8-7-12(22-17)13(16(20)21)14(17)15(18)19/h3-8,12-14H,2,9H2,1H3,(H,20,21).
What are the key properties of 3-(2-ethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
3-(2-ethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid has a molecular weight of 299.33 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid is sourced from PubChem (CID 3154602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).