3-[1-(4-methylphenyl)propylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C19H23NO3 — CID 6465606

IUPAC3-[1-(4-methylphenyl)propylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCC(NC(=O)C1C2C=CC(C2)C1C(=O)O)c1ccc(C)cc1
InChIInChI=1S/C19H23NO3/c1-3-15(12-6-4-11(2)5-7-12)20-18(21)16-13-8-9-14(10-13)17(16)19(22)23/h4-9,13-17H,3,10H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyFPVOCSBUPCPYRH-UHFFFAOYSA-N
MW313.40 g/mol
LogP3.09
Rot. Bonds5

About 3-[1-(4-methylphenyl)propylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-[1-(4-methylphenyl)propylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 6465606) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is 3-[1-(4-methylphenyl)propylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[1-(4-methylphenyl)propylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID6465606
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Name3-[1-(4-methylphenyl)propylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCC(NC(=O)C1C2C=CC(C2)C1C(=O)O)c1ccc(C)cc1
InChIInChI=1S/C19H23NO3/c1-3-15(12-6-4-11(2)5-7-12)20-18(21)16-13-8-9-14(10-13)17(16)19(22)23/h4-9,13-17H,3,10H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyFPVOCSBUPCPYRH-UHFFFAOYSA-N
XLogP3.09
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 53.09
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-[1-(4-methylphenyl)propylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-[1-(4-methylphenyl)propylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 6465606) is 3-[1-(4-methylphenyl)propylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-[1-(4-methylphenyl)propylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-[1-(4-methylphenyl)propylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CCC(NC(=O)C1C2C=CC(C2)C1C(=O)O)c1ccc(C)cc1.
What is the InChIKey of 3-[1-(4-methylphenyl)propylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is FPVOCSBUPCPYRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3/c1-3-15(12-6-4-11(2)5-7-12)20-18(21)16-13-8-9-14(10-13)17(16)19(22)23/h4-9,13-17H,3,10H2,1-2H3,(H,20,21)(H,22,23).
What are the key properties of 3-[1-(4-methylphenyl)propylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-[1-(4-methylphenyl)propylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 313.40 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-methylphenyl)propylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 6465606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).