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

C12H14NO2- — CID 132519022

IUPAC2-[(1R,5S,6S)-6-cyano-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate
SMILESCCC1=C[C@@H]2[C@H](C1)C[C@]2(C#N)CC(=O)[O-]
InChIInChI=1S/C12H15NO2/c1-2-8-3-9-5-12(7-13,6-11(14)15)10(9)4-8/h4,9-10H,2-3,5-6H2,1H3,(H,14,15)/p-1/t9-,10-,12-/m1/s1
InChIKeyNGFGCCPBCQKRRN-CKYFFXLPSA-M
MW204.25 g/mol
LogP1.01
Rot. Bonds3

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

2-[(1R,5S,6S)-6-cyano-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate (PubChem CID 132519022) has the molecular formula C12H14NO2- and a molecular weight of 204.25 g/mol. Its IUPAC name is 2-[(1R,5S,6S)-6-cyano-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate.

Molecular Properties

Compound Name2-[(1R,5S,6S)-6-cyano-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate
PubChem CID132519022
Molecular FormulaC12H14NO2-
Molecular Weight204.25 g/mol
Exact Mass204.10
IUPAC Name2-[(1R,5S,6S)-6-cyano-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate
SMILESCCC1=C[C@@H]2[C@H](C1)C[C@]2(C#N)CC(=O)[O-]
InChIInChI=1S/C12H15NO2/c1-2-8-3-9-5-12(7-13,6-11(14)15)10(9)4-8/h4,9-10H,2-3,5-6H2,1H3,(H,14,15)/p-1/t9-,10-,12-/m1/s1
InChIKeyNGFGCCPBCQKRRN-CKYFFXLPSA-M
XLogP1.01
TPSA63.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.25
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(1R,5S,6S)-6-cyano-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate;cyclohexylazanium
CID 131743301
2-[(1R,5S,6R)-3-ethyl-6-(nitromethyl)-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
CID 118181361
(1R,5S,6R)-3-ethyl-6-hydroxybicyclo[3.2.0]hept-3-ene-6-sulfonic acid
CID 71582808
2-[3-ethyl-6-[(2-oxopropylcarbamoylamino)methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
CID 118534718
2-[6-(3,6-dioxoheptyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid
CID 158205687
tert-butyl 2-[(1S,5R,6R)-3-ethyl-6-[(hydroxyamino)methyl]-6-bicyclo[3.2.0]hept-3-enyl]acetate
CID 140554292
ditert-butyl 2-[6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]propanedioate
CID 140682445
(1S,5R)-3-ethylspiro[bicyclo[3.2.0]hept-2-ene-7,4'-pyrrolidine]-2'-one
CID 175675558
diethyl 2-[(1R,5S,6R)-6-cyano-3-(2-iminoethyl)-6-bicyclo[3.2.0]hept-3-enyl]propanedioate
CID 163434091
benzenesulfonyl 2-[(1S,5S,6S)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate
CID 87306746
potassium 2-[(3S,4S)-1-cyano-3,4-dimethylcyclopentyl]acetate
CID 69176347
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

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?
The IUPAC name of 2-[(1R,5S,6S)-6-cyano-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate (CID 132519022) is 2-[(1R,5S,6S)-6-cyano-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate.
What is the SMILES notation for 2-[(1R,5S,6S)-6-cyano-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate?
The canonical SMILES for 2-[(1R,5S,6S)-6-cyano-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate is CCC1=C[C@@H]2[C@H](C1)C[C@]2(C#N)CC(=O)[O-].
What is the InChIKey of 2-[(1R,5S,6S)-6-cyano-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate?
The InChIKey is NGFGCCPBCQKRRN-CKYFFXLPSA-M. The full InChI is InChI=1S/C12H15NO2/c1-2-8-3-9-5-12(7-13,6-11(14)15)10(9)4-8/h4,9-10H,2-3,5-6H2,1H3,(H,14,15)/p-1/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?
2-[(1R,5S,6S)-6-cyano-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate has a molecular weight of 204.25 g/mol, XLogP of 1.01, 3 rotatable bonds, 0 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 is sourced from PubChem (CID 132519022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).