3-[2-(cyclohexen-1-yl)ethylcarbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid

C20H29NO3 — CID 2887365

IUPAC3-[2-(cyclohexen-1-yl)ethylcarbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC(C)=C1C2CCC1C(C(=O)NCCC1=CCCCC1)C2C(=O)O
InChIInChI=1S/C20H29NO3/c1-12(2)16-14-8-9-15(16)18(20(23)24)17(14)19(22)21-11-10-13-6-4-3-5-7-13/h6,14-15,17-18H,3-5,7-11H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyZTUAJOYALITIFU-UHFFFAOYSA-N
MW331.46 g/mol
LogP3.69
Rot. Bonds5

About 3-[2-(cyclohexen-1-yl)ethylcarbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid

3-[2-(cyclohexen-1-yl)ethylcarbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 2887365) has the molecular formula C20H29NO3 and a molecular weight of 331.46 g/mol. Its IUPAC name is 3-[2-(cyclohexen-1-yl)ethylcarbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-(cyclohexen-1-yl)ethylcarbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID2887365
Molecular FormulaC20H29NO3
Molecular Weight331.46 g/mol
Exact Mass331.21
IUPAC Name3-[2-(cyclohexen-1-yl)ethylcarbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC(C)=C1C2CCC1C(C(=O)NCCC1=CCCCC1)C2C(=O)O
InChIInChI=1S/C20H29NO3/c1-12(2)16-14-8-9-15(16)18(20(23)24)17(14)19(22)21-11-10-13-6-4-3-5-7-13/h6,14-15,17-18H,3-5,7-11H2,1-2H3,(H,21,22)(H,23,24)
InChIKeyZTUAJOYALITIFU-UHFFFAOYSA-N
XLogP3.69
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(Butylamino)carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 3262185
2-[2-(Cyclohexen-1-yl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-3-carboxylic acid
CID 2862533
3-({[2-(1-Cyclohexen-1-yl)ethyl]amino}carbonyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 4132674
3-Isobutylcarbamoyl-bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 652879
3-{[(2-Ethylhexyl)amino]carbonyl}bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 2932464
6-{[(1-Bicyclo[2.2.1]hept-2-ylethyl)amino]carbonyl}-3-cyclohexene-1-carboxylic acid
CID 2932593
3-(N-Cyclohexylcarbamoyl)-5-norbornene-2-carboxylic acid
CID 4301998
2-[2-(Cyclohexen-1-yl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 2886249
3-(Cyclopentylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 2931588
3-[N-(adamantanylethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 2933917
3-[(Tricyclo[3.3.1.1~3,7~]dec-1-ylmethyl)carbamoyl]spiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-5-ene-2-carboxylic acid
CID 3104459
3-[(4-Ethylpiperazin-1-yl)carbonyl]-7-(propan-2-ylidene)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 6467953

Frequently Asked Questions

What is the IUPAC name of 3-[2-(cyclohexen-1-yl)ethylcarbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 3-[2-(cyclohexen-1-yl)ethylcarbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid (CID 2887365) is 3-[2-(cyclohexen-1-yl)ethylcarbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 3-[2-(cyclohexen-1-yl)ethylcarbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 3-[2-(cyclohexen-1-yl)ethylcarbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid is CC(C)=C1C2CCC1C(C(=O)NCCC1=CCCCC1)C2C(=O)O.
What is the InChIKey of 3-[2-(cyclohexen-1-yl)ethylcarbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is ZTUAJOYALITIFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO3/c1-12(2)16-14-8-9-15(16)18(20(23)24)17(14)19(22)21-11-10-13-6-4-3-5-7-13/h6,14-15,17-18H,3-5,7-11H2,1-2H3,(H,21,22)(H,23,24).
What are the key properties of 3-[2-(cyclohexen-1-yl)ethylcarbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid?
3-[2-(cyclohexen-1-yl)ethylcarbamoyl]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 331.46 g/mol, XLogP of 3.69, 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]-7-propan-2-ylidenebicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 2887365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).