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

C16H15NO4 — CID 3702902

IUPAC6-methyl-4-oxo-3-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
SMILESCC1(C(=O)O)C2C=CC3(CN(c4ccccc4)C(=O)C31)O2
InChIInChI=1S/C16H15NO4/c1-15(14(19)20)11-7-8-16(21-11)9-17(13(18)12(15)16)10-5-3-2-4-6-10/h2-8,11-12H,9H2,1H3,(H,19,20)
InChIKeySHILXQQNBXOABD-UHFFFAOYSA-N
MW285.30 g/mol
LogP1.45
Rot. Bonds2

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

6-methyl-4-oxo-3-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid (PubChem CID 3702902) has the molecular formula C16H15NO4 and a molecular weight of 285.30 g/mol. Its IUPAC name is 6-methyl-4-oxo-3-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid.

Molecular Properties

Compound Name6-methyl-4-oxo-3-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
PubChem CID3702902
Molecular FormulaC16H15NO4
Molecular Weight285.30 g/mol
Exact Mass285.10
IUPAC Name6-methyl-4-oxo-3-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
SMILESCC1(C(=O)O)C2C=CC3(CN(c4ccccc4)C(=O)C31)O2
InChIInChI=1S/C16H15NO4/c1-15(14(19)20)11-7-8-16(21-11)9-17(13(18)12(15)16)10-5-3-2-4-6-10/h2-8,11-12H,9H2,1H3,(H,19,20)
InChIKeySHILXQQNBXOABD-UHFFFAOYSA-N
XLogP1.45
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 51.45
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 6-methyl-4-oxo-3-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
The IUPAC name of 6-methyl-4-oxo-3-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid (CID 3702902) is 6-methyl-4-oxo-3-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid.
What is the SMILES notation for 6-methyl-4-oxo-3-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
The canonical SMILES for 6-methyl-4-oxo-3-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid is CC1(C(=O)O)C2C=CC3(CN(c4ccccc4)C(=O)C31)O2.
What is the InChIKey of 6-methyl-4-oxo-3-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
The InChIKey is SHILXQQNBXOABD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO4/c1-15(14(19)20)11-7-8-16(21-11)9-17(13(18)12(15)16)10-5-3-2-4-6-10/h2-8,11-12H,9H2,1H3,(H,19,20).
What are the key properties of 6-methyl-4-oxo-3-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
6-methyl-4-oxo-3-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid has a molecular weight of 285.30 g/mol, XLogP of 1.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-oxo-3-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid is sourced from PubChem (CID 3702902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).