2-[(1R,5S,6S)-6-cyano-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate;cyclohexylazanium

C18H28N2O2 — CID 131743301

IUPAC2-[(1R,5S,6S)-6-cyano-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate;cyclohexylazanium
SMILESCCC1=C[C@@H]2[C@H](C1)C[C@]2(C#N)CC(=O)[O-].[NH3+]C1CCCCC1
InChIInChI=1S/C12H15NO2.C6H13N/c1-2-8-3-9-5-12(7-13,6-11(14)15)10(9)4-8;7-6-4-2-1-3-5-6/h4,9-10H,2-3,5-6H2,1H3,(H,14,15);6H,1-5,7H2/t9-,10-,12-;/m1./s1
InChIKeyZNAATZOEQUQSHX-TXULWXBWSA-N
MW304.43 g/mol
LogP1.57
Rot. Bonds3

About 2-[(1R,5S,6S)-6-cyano-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate;cyclohexylazanium

2-[(1R,5S,6S)-6-cyano-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate;cyclohexylazanium (PubChem CID 131743301) has the molecular formula C18H28N2O2 and a molecular weight of 304.43 g/mol. Its IUPAC name is 2-[(1R,5S,6S)-6-cyano-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate;cyclohexylazanium.

Molecular Properties

Compound Name2-[(1R,5S,6S)-6-cyano-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate;cyclohexylazanium
PubChem CID131743301
Molecular FormulaC18H28N2O2
Molecular Weight304.43 g/mol
Exact Mass304.22
IUPAC Name2-[(1R,5S,6S)-6-cyano-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate;cyclohexylazanium
SMILESCCC1=C[C@@H]2[C@H](C1)C[C@]2(C#N)CC(=O)[O-].[NH3+]C1CCCCC1
InChIInChI=1S/C12H15NO2.C6H13N/c1-2-8-3-9-5-12(7-13,6-11(14)15)10(9)4-8;7-6-4-2-1-3-5-6/h4,9-10H,2-3,5-6H2,1H3,(H,14,15);6H,1-5,7H2/t9-,10-,12-;/m1./s1
InChIKeyZNAATZOEQUQSHX-TXULWXBWSA-N
XLogP1.57
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(1R,5S,6S)-6-cyano-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate;cyclohexylazanium with MolForge

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Related Compounds

2-[(1R,5S,6S)-6-cyano-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate
CID 132519022
2-[(1R,5S,6R)-3-ethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
CID 118181361
2-[3-ethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]-N'-hydroxyethanimidamide
CID 118181359
tert-butyl 2-[(1S,5R,6R)-3-ethyl-6-[(hydroxyamino)methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetate
CID 140554292
diethyl 2-[(1R,5S,6R)-6-cyano-3-(2-iminoethyl)-6-bicyclo[3.2.0]hept-3-enyl]propanedioate
CID 163434091
potassium 2-[(3S,4S)-1-cyano-3,4-dimethylcyclopentyl]acetate
CID 69176347
(1R,5S,6S)-N-benzyl-3-ethyl-6-(nitromethyl)bicyclo[3.2.0]hept-3-en-6-amine
CID 158725308
2-[(1S,5R,6R)-3-ethyl-6-[[[(1R)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
CID 53235225
cyclohexylazanium;2,2,2-trifluoroacetate
CID 69179131
potassium 2-(1-cyanocyclohexyl)acetate
CID 23672403
2-[(1S,5S,6S)-3-ethyl-6-[[[(1S)-1-propanoyloxyethoxy]carbonylamino]methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
CID 67172015
N-bis(cyclohexylamino)phosphorylcyclohexanamine;cyclohexylazanium;acetate
CID 139084006

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,5S,6S)-6-cyano-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate;cyclohexylazanium?
The IUPAC name of 2-[(1R,5S,6S)-6-cyano-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate;cyclohexylazanium (CID 131743301) is 2-[(1R,5S,6S)-6-cyano-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate;cyclohexylazanium.
What is the SMILES notation for 2-[(1R,5S,6S)-6-cyano-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate;cyclohexylazanium?
The canonical SMILES for 2-[(1R,5S,6S)-6-cyano-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate;cyclohexylazanium is CCC1=C[C@@H]2[C@H](C1)C[C@]2(C#N)CC(=O)[O-].[NH3+]C1CCCCC1.
What is the InChIKey of 2-[(1R,5S,6S)-6-cyano-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate;cyclohexylazanium?
The InChIKey is ZNAATZOEQUQSHX-TXULWXBWSA-N. The full InChI is InChI=1S/C12H15NO2.C6H13N/c1-2-8-3-9-5-12(7-13,6-11(14)15)10(9)4-8;7-6-4-2-1-3-5-6/h4,9-10H,2-3,5-6H2,1H3,(H,14,15);6H,1-5,7H2/t9-,10-,12-;/m1./s1.
What are the key properties of 2-[(1R,5S,6S)-6-cyano-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate;cyclohexylazanium?
2-[(1R,5S,6S)-6-cyano-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate;cyclohexylazanium has a molecular weight of 304.43 g/mol, XLogP of 1.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,5S,6S)-6-cyano-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate;cyclohexylazanium is sourced from PubChem (CID 131743301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).