3-(benzylcarbamoyl)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C17H19NO3 — CID 2971886

IUPAC3-(benzylcarbamoyl)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC1(C(=O)O)C2C=CC(C2)C1C(=O)NCc1ccccc1
InChIInChI=1S/C17H19NO3/c1-17(16(20)21)13-8-7-12(9-13)14(17)15(19)18-10-11-5-3-2-4-6-11/h2-8,12-14H,9-10H2,1H3,(H,18,19)(H,20,21)
InChIKeyWGVKJVVFEYTDBY-UHFFFAOYSA-N
MW285.34 g/mol
LogP2.22
Rot. Bonds4

About 3-(benzylcarbamoyl)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-(benzylcarbamoyl)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 2971886) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is 3-(benzylcarbamoyl)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-(benzylcarbamoyl)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID2971886
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Name3-(benzylcarbamoyl)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC1(C(=O)O)C2C=CC(C2)C1C(=O)NCc1ccccc1
InChIInChI=1S/C17H19NO3/c1-17(16(20)21)13-8-7-12(9-13)14(17)15(19)18-10-11-5-3-2-4-6-11/h2-8,12-14H,9-10H2,1H3,(H,18,19)(H,20,21)
InChIKeyWGVKJVVFEYTDBY-UHFFFAOYSA-N
XLogP2.22
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(benzylcarbamoyl)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-(benzylcarbamoyl)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 2971886) is 3-(benzylcarbamoyl)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-(benzylcarbamoyl)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-(benzylcarbamoyl)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CC1(C(=O)O)C2C=CC(C2)C1C(=O)NCc1ccccc1.
What is the InChIKey of 3-(benzylcarbamoyl)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is WGVKJVVFEYTDBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3/c1-17(16(20)21)13-8-7-12(9-13)14(17)15(19)18-10-11-5-3-2-4-6-11/h2-8,12-14H,9-10H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 3-(benzylcarbamoyl)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-(benzylcarbamoyl)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 285.34 g/mol, XLogP of 2.22, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzylcarbamoyl)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 2971886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).