3-[2-(cyclohexen-1-yl)ethylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid

C17H25NO3 — CID 4132674

IUPAC3-[2-(cyclohexen-1-yl)ethylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(C2)C1C(=O)NCCC1=CCCCC1
InChIInChI=1S/C17H25NO3/c19-16(18-9-8-11-4-2-1-3-5-11)14-12-6-7-13(10-12)15(14)17(20)21/h4,12-15H,1-3,5-10H2,(H,18,19)(H,20,21)
InChIKeyBJWCSXUZTHCWID-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.74
Rot. Bonds5

About 3-[2-(cyclohexen-1-yl)ethylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid

3-[2-(cyclohexen-1-yl)ethylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 4132674) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 3-[2-(cyclohexen-1-yl)ethylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-(cyclohexen-1-yl)ethylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID4132674
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name3-[2-(cyclohexen-1-yl)ethylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(C2)C1C(=O)NCCC1=CCCCC1
InChIInChI=1S/C17H25NO3/c19-16(18-9-8-11-4-2-1-3-5-11)14-12-6-7-13(10-12)15(14)17(20)21/h4,12-15H,1-3,5-10H2,(H,18,19)(H,20,21)
InChIKeyBJWCSXUZTHCWID-UHFFFAOYSA-N
XLogP2.74
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[2-(cyclohexen-1-yl)ethylcarbamoyl]bicyclo[2.2.1]heptane-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-[2-(cyclohexen-1-yl)ethylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 3-[2-(cyclohexen-1-yl)ethylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid (CID 4132674) is 3-[2-(cyclohexen-1-yl)ethylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 3-[2-(cyclohexen-1-yl)ethylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 3-[2-(cyclohexen-1-yl)ethylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid is O=C(O)C1C2CCC(C2)C1C(=O)NCCC1=CCCCC1.
What is the InChIKey of 3-[2-(cyclohexen-1-yl)ethylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is BJWCSXUZTHCWID-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c19-16(18-9-8-11-4-2-1-3-5-11)14-12-6-7-13(10-12)15(14)17(20)21/h4,12-15H,1-3,5-10H2,(H,18,19)(H,20,21).
What are the key properties of 3-[2-(cyclohexen-1-yl)ethylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
3-[2-(cyclohexen-1-yl)ethylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 291.39 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(cyclohexen-1-yl)ethylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 4132674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).