3-[cyclohexyl(methyl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid

C17H25NO3 — CID 82036762

IUPAC3-[cyclohexyl(methyl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
SMILESCN(C(=O)C1C2C=CC(CC2)C1C(=O)O)C1CCCCC1
InChIInChI=1S/C17H25NO3/c1-18(13-5-3-2-4-6-13)16(19)14-11-7-9-12(10-8-11)15(14)17(20)21/h7,9,11-15H,2-6,8,10H2,1H3,(H,20,21)
InChIKeyKVGMXKAOVWVTGS-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.69
Rot. Bonds3

About 3-[cyclohexyl(methyl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid

3-[cyclohexyl(methyl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid (PubChem CID 82036762) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 3-[cyclohexyl(methyl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[cyclohexyl(methyl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
PubChem CID82036762
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name3-[cyclohexyl(methyl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid
SMILESCN(C(=O)C1C2C=CC(CC2)C1C(=O)O)C1CCCCC1
InChIInChI=1S/C17H25NO3/c1-18(13-5-3-2-4-6-13)16(19)14-11-7-9-12(10-8-11)15(14)17(20)21/h7,9,11-15H,2-6,8,10H2,1H3,(H,20,21)
InChIKeyKVGMXKAOVWVTGS-UHFFFAOYSA-N
XLogP2.69
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.69
H-Bond Donors ≤ 51
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-[cyclohexyl(methyl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The IUPAC name of 3-[cyclohexyl(methyl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid (CID 82036762) is 3-[cyclohexyl(methyl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-[cyclohexyl(methyl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The canonical SMILES for 3-[cyclohexyl(methyl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid is CN(C(=O)C1C2C=CC(CC2)C1C(=O)O)C1CCCCC1.
What is the InChIKey of 3-[cyclohexyl(methyl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
The InChIKey is KVGMXKAOVWVTGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-18(13-5-3-2-4-6-13)16(19)14-11-7-9-12(10-8-11)15(14)17(20)21/h7,9,11-15H,2-6,8,10H2,1H3,(H,20,21).
What are the key properties of 3-[cyclohexyl(methyl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid?
3-[cyclohexyl(methyl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid has a molecular weight of 291.39 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclohexyl(methyl)carbamoyl]bicyclo[2.2.2]oct-5-ene-2-carboxylic acid is sourced from PubChem (CID 82036762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).