4-oxo-3-phenyl-2-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid

C18H17NO4 — CID 3157049

IUPAC4-oxo-3-phenyl-2-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
SMILESC=CCC1N(c2ccccc2)C(=O)C2C(C(=O)O)C3C=CC21O3
InChIInChI=1S/C18H17NO4/c1-2-6-13-18-10-9-12(23-18)14(17(21)22)15(18)16(20)19(13)11-7-4-3-5-8-11/h2-5,7-10,12-15H,1,6H2,(H,21,22)
InChIKeyCVIIEVKDNDVREO-UHFFFAOYSA-N
MW311.34 g/mol
LogP2.00
Rot. Bonds4

About 4-oxo-3-phenyl-2-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid

4-oxo-3-phenyl-2-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid (PubChem CID 3157049) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is 4-oxo-3-phenyl-2-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid.

Molecular Properties

Compound Name4-oxo-3-phenyl-2-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
PubChem CID3157049
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Name4-oxo-3-phenyl-2-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
SMILESC=CCC1N(c2ccccc2)C(=O)C2C(C(=O)O)C3C=CC21O3
InChIInChI=1S/C18H17NO4/c1-2-6-13-18-10-9-12(23-18)14(17(21)22)15(18)16(20)19(13)11-7-4-3-5-8-11/h2-5,7-10,12-15H,1,6H2,(H,21,22)
InChIKeyCVIIEVKDNDVREO-UHFFFAOYSA-N
XLogP2.00
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-oxo-3-phenyl-2-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
The IUPAC name of 4-oxo-3-phenyl-2-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid (CID 3157049) is 4-oxo-3-phenyl-2-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid.
What is the SMILES notation for 4-oxo-3-phenyl-2-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
The canonical SMILES for 4-oxo-3-phenyl-2-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid is C=CCC1N(c2ccccc2)C(=O)C2C(C(=O)O)C3C=CC21O3.
What is the InChIKey of 4-oxo-3-phenyl-2-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
The InChIKey is CVIIEVKDNDVREO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4/c1-2-6-13-18-10-9-12(23-18)14(17(21)22)15(18)16(20)19(13)11-7-4-3-5-8-11/h2-5,7-10,12-15H,1,6H2,(H,21,22).
What are the key properties of 4-oxo-3-phenyl-2-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
4-oxo-3-phenyl-2-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid has a molecular weight of 311.34 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-3-phenyl-2-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid is sourced from PubChem (CID 3157049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).