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

C18H20N2O5 — CID 3410896

IUPAC3-[[(3-ethoxybenzoyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCOc1cccc(C(=O)NNC(=O)C2C3C=CC(C3)C2C(=O)O)c1
InChIInChI=1S/C18H20N2O5/c1-2-25-13-5-3-4-12(9-13)16(21)19-20-17(22)14-10-6-7-11(8-10)15(14)18(23)24/h3-7,9-11,14-15H,2,8H2,1H3,(H,19,21)(H,20,22)(H,23,24)
InChIKeyPELCXBGISVDAOO-UHFFFAOYSA-N
MW344.37 g/mol
LogP1.37
Rot. Bonds5

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

3-[[(3-ethoxybenzoyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 3410896) has the molecular formula C18H20N2O5 and a molecular weight of 344.37 g/mol. Its IUPAC name is 3-[[(3-ethoxybenzoyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[(3-ethoxybenzoyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID3410896
Molecular FormulaC18H20N2O5
Molecular Weight344.37 g/mol
Exact Mass344.14
IUPAC Name3-[[(3-ethoxybenzoyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCOc1cccc(C(=O)NNC(=O)C2C3C=CC(C3)C2C(=O)O)c1
InChIInChI=1S/C18H20N2O5/c1-2-25-13-5-3-4-12(9-13)16(21)19-20-17(22)14-10-6-7-11(8-10)15(14)18(23)24/h3-7,9-11,14-15H,2,8H2,1H3,(H,19,21)(H,20,22)(H,23,24)
InChIKeyPELCXBGISVDAOO-UHFFFAOYSA-N
XLogP1.37
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[[(3-ethoxybenzoyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[(3-ethoxybenzoyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-[[(3-ethoxybenzoyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 3410896) is 3-[[(3-ethoxybenzoyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-[[(3-ethoxybenzoyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-[[(3-ethoxybenzoyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CCOc1cccc(C(=O)NNC(=O)C2C3C=CC(C3)C2C(=O)O)c1.
What is the InChIKey of 3-[[(3-ethoxybenzoyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is PELCXBGISVDAOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5/c1-2-25-13-5-3-4-12(9-13)16(21)19-20-17(22)14-10-6-7-11(8-10)15(14)18(23)24/h3-7,9-11,14-15H,2,8H2,1H3,(H,19,21)(H,20,22)(H,23,24).
What are the key properties of 3-[[(3-ethoxybenzoyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-[[(3-ethoxybenzoyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 344.37 g/mol, XLogP of 1.37, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3-ethoxybenzoyl)amino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 3410896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).