3-[(3-acetylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C17H17NO4 — CID 2862497

IUPAC3-[(3-acetylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC(=O)c1cccc(NC(=O)C2C3C=CC(C3)C2C(=O)O)c1
InChIInChI=1S/C17H17NO4/c1-9(19)10-3-2-4-13(8-10)18-16(20)14-11-5-6-12(7-11)15(14)17(21)22/h2-6,8,11-12,14-15H,7H2,1H3,(H,18,20)(H,21,22)
InChIKeyGGPGPPJSEUIRJU-UHFFFAOYSA-N
MW299.33 g/mol
LogP2.35
Rot. Bonds4

About 3-[(3-acetylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-[(3-acetylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 2862497) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is 3-[(3-acetylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(3-acetylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID2862497
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Name3-[(3-acetylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC(=O)c1cccc(NC(=O)C2C3C=CC(C3)C2C(=O)O)c1
InChIInChI=1S/C17H17NO4/c1-9(19)10-3-2-4-13(8-10)18-16(20)14-11-5-6-12(7-11)15(14)17(21)22/h2-6,8,11-12,14-15H,7H2,1H3,(H,18,20)(H,21,22)
InChIKeyGGPGPPJSEUIRJU-UHFFFAOYSA-N
XLogP2.35
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-{[4-(Acetylamino)anilino]carbonyl}bicyclo[2.2.1]heptane-2-carboxylic acid
CID 2883143
3-({[3-(Trifluoromethyl)phenyl]amino}carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 2829240
2-((3,4-Dimethylphenyl)carbamoyl)cyclohexanecarboxylic acid
CID 2732796
3-(N-Phenylcarbamoyl)-5-norbornene-2-carboxylic acid
CID 300676
3-[(3-Carbamoylphenyl)carbamoyl]propanoic acid
CID 722008
3-[(3-Acetylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 2883032
3-(4-Acetyl-phenylcarbamoyl)-bicyclo[2.2.1]heptane-2-carboxylic acid
CID 2883042
3-{[(2-Isopropylphenyl)amino]carbonyl}bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 2887075
2-{[4-(4-Toluidinocarbonyl)anilino]carbonyl}cyclohexanecarboxylic acid
CID 3831696
N-(3-acetylphenyl)-3-cyclopentylpropanamide
CID 844337
4-[3-[(2-Methylphenyl)carbamoyl]anilino]-4-oxobutanoic acid
CID 766594
3-(Phenylcarbamoyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 2883110

Frequently Asked Questions

What is the IUPAC name of 3-[(3-acetylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-[(3-acetylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 2862497) is 3-[(3-acetylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-[(3-acetylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-[(3-acetylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CC(=O)c1cccc(NC(=O)C2C3C=CC(C3)C2C(=O)O)c1.
What is the InChIKey of 3-[(3-acetylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is GGPGPPJSEUIRJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4/c1-9(19)10-3-2-4-13(8-10)18-16(20)14-11-5-6-12(7-11)15(14)17(21)22/h2-6,8,11-12,14-15H,7H2,1H3,(H,18,20)(H,21,22).
What are the key properties of 3-[(3-acetylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-[(3-acetylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 299.33 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-acetylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 2862497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).