6-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid

C17H25NO3 — CID 2932593

IUPAC6-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCC(NC(=O)C1CC=CCC1C(=O)O)C1CC2CCC1C2
InChIInChI=1S/C17H25NO3/c1-10(15-9-11-6-7-12(15)8-11)18-16(19)13-4-2-3-5-14(13)17(20)21/h2-3,10-15H,4-9H2,1H3,(H,18,19)(H,20,21)
InChIKeyVXANJAOEFBXQBZ-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.59
Rot. Bonds4

About 6-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid

6-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 2932593) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 6-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID2932593
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name6-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCC(NC(=O)C1CC=CCC1C(=O)O)C1CC2CCC1C2
InChIInChI=1S/C17H25NO3/c1-10(15-9-11-6-7-12(15)8-11)18-16(19)13-4-2-3-5-14(13)17(20)21/h2-3,10-15H,4-9H2,1H3,(H,18,19)(H,20,21)
InChIKeyVXANJAOEFBXQBZ-UHFFFAOYSA-N
XLogP2.59
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.59
H-Bond Donors ≤ 52
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 6-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 2932593) is 6-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid is CC(NC(=O)C1CC=CCC1C(=O)O)C1CC2CCC1C2.
What is the InChIKey of 6-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is VXANJAOEFBXQBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-10(15-9-11-6-7-12(15)8-11)18-16(19)13-4-2-3-5-14(13)17(20)21/h2-3,10-15H,4-9H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 6-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
6-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 291.39 g/mol, XLogP of 2.59, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(2-bicyclo[2.2.1]heptanyl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 2932593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).