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

C14H19NO2 — CID 118283377

IUPACethyl 2-[(1R,5S,6S)-6-cyano-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate
SMILESCCOC(=O)C[C@@]1(C#N)C[C@H]2CC(CC)=C[C@H]21
InChIInChI=1S/C14H19NO2/c1-3-10-5-11-7-14(9-15,12(11)6-10)8-13(16)17-4-2/h6,11-12H,3-5,7-8H2,1-2H3/t11-,12-,14-/m1/s1
InChIKeyBLHGGKQTNYTFSU-YRGRVCCFSA-N
MW233.31 g/mol
LogP2.83
Rot. Bonds4

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

ethyl 2-[(1R,5S,6S)-6-cyano-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate (PubChem CID 118283377) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is ethyl 2-[(1R,5S,6S)-6-cyano-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1R,5S,6S)-6-cyano-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate
PubChem CID118283377
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Nameethyl 2-[(1R,5S,6S)-6-cyano-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate
SMILESCCOC(=O)C[C@@]1(C#N)C[C@H]2CC(CC)=C[C@H]21
InChIInChI=1S/C14H19NO2/c1-3-10-5-11-7-14(9-15,12(11)6-10)8-13(16)17-4-2/h6,11-12H,3-5,7-8H2,1-2H3/t11-,12-,14-/m1/s1
InChIKeyBLHGGKQTNYTFSU-YRGRVCCFSA-N
XLogP2.83
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1R,5S,6S)-6-cyano-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate?
The IUPAC name of ethyl 2-[(1R,5S,6S)-6-cyano-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate (CID 118283377) is ethyl 2-[(1R,5S,6S)-6-cyano-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate.
What is the SMILES notation for ethyl 2-[(1R,5S,6S)-6-cyano-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate?
The canonical SMILES for ethyl 2-[(1R,5S,6S)-6-cyano-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate is CCOC(=O)C[C@@]1(C#N)C[C@H]2CC(CC)=C[C@H]21.
What is the InChIKey of ethyl 2-[(1R,5S,6S)-6-cyano-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate?
The InChIKey is BLHGGKQTNYTFSU-YRGRVCCFSA-N. The full InChI is InChI=1S/C14H19NO2/c1-3-10-5-11-7-14(9-15,12(11)6-10)8-13(16)17-4-2/h6,11-12H,3-5,7-8H2,1-2H3/t11-,12-,14-/m1/s1.
What are the key properties of ethyl 2-[(1R,5S,6S)-6-cyano-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate?
ethyl 2-[(1R,5S,6S)-6-cyano-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate has a molecular weight of 233.31 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1R,5S,6S)-6-cyano-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate is sourced from PubChem (CID 118283377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).