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

C17H18N2O4 — CID 3113534

IUPAC3-[(3-acetamidophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC(=O)Nc1cccc(NC(=O)C2C3C=CC(C3)C2C(=O)O)c1
InChIInChI=1S/C17H18N2O4/c1-9(20)18-12-3-2-4-13(8-12)19-16(21)14-10-5-6-11(7-10)15(14)17(22)23/h2-6,8,10-11,14-15H,7H2,1H3,(H,18,20)(H,19,21)(H,22,23)
InChIKeyLYDHQTQMTPXRTF-UHFFFAOYSA-N
MW314.34 g/mol
LogP2.11
Rot. Bonds4

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

3-[(3-acetamidophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 3113534) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is 3-[(3-acetamidophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(3-acetamidophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID3113534
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Name3-[(3-acetamidophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC(=O)Nc1cccc(NC(=O)C2C3C=CC(C3)C2C(=O)O)c1
InChIInChI=1S/C17H18N2O4/c1-9(20)18-12-3-2-4-13(8-12)19-16(21)14-10-5-6-11(7-10)15(14)17(22)23/h2-6,8,10-11,14-15H,7H2,1H3,(H,18,20)(H,19,21)(H,22,23)
InChIKeyLYDHQTQMTPXRTF-UHFFFAOYSA-N
XLogP2.11
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 52.11
H-Bond Donors ≤ 53
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 3-[(3-acetamidophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-[(3-acetamidophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 3113534) is 3-[(3-acetamidophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-[(3-acetamidophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-[(3-acetamidophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CC(=O)Nc1cccc(NC(=O)C2C3C=CC(C3)C2C(=O)O)c1.
What is the InChIKey of 3-[(3-acetamidophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is LYDHQTQMTPXRTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-9(20)18-12-3-2-4-13(8-12)19-16(21)14-10-5-6-11(7-10)15(14)17(22)23/h2-6,8,10-11,14-15H,7H2,1H3,(H,18,20)(H,19,21)(H,22,23).
What are the key properties of 3-[(3-acetamidophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-[(3-acetamidophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 314.34 g/mol, XLogP of 2.11, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-acetamidophenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 3113534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).