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

C17H23NO4 — CID 118283372

IUPACdiethyl 2-[(1R,5S,6R)-6-cyano-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@@]1(C#N)C[C@H]2CC(CC)=C[C@H]21
InChIInChI=1S/C17H23NO4/c1-4-11-7-12-9-17(10-18,13(12)8-11)14(15(19)21-5-2)16(20)22-6-3/h8,12-14H,4-7,9H2,1-3H3/t12-,13-,17-/m1/s1
InChIKeySYSGISWTBLIKFO-PBFPGSCMSA-N
MW305.37 g/mol
LogP2.61
Rot. Bonds6

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

diethyl 2-[(1R,5S,6R)-6-cyano-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]propanedioate (PubChem CID 118283372) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is diethyl 2-[(1R,5S,6R)-6-cyano-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(1R,5S,6R)-6-cyano-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]propanedioate
PubChem CID118283372
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Namediethyl 2-[(1R,5S,6R)-6-cyano-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@@]1(C#N)C[C@H]2CC(CC)=C[C@H]21
InChIInChI=1S/C17H23NO4/c1-4-11-7-12-9-17(10-18,13(12)8-11)14(15(19)21-5-2)16(20)22-6-3/h8,12-14H,4-7,9H2,1-3H3/t12-,13-,17-/m1/s1
InChIKeySYSGISWTBLIKFO-PBFPGSCMSA-N
XLogP2.61
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(1R,5S,6R)-6-cyano-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]propanedioate?
The IUPAC name of diethyl 2-[(1R,5S,6R)-6-cyano-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]propanedioate (CID 118283372) is diethyl 2-[(1R,5S,6R)-6-cyano-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]propanedioate.
What is the SMILES notation for diethyl 2-[(1R,5S,6R)-6-cyano-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]propanedioate?
The canonical SMILES for diethyl 2-[(1R,5S,6R)-6-cyano-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]propanedioate is CCOC(=O)C(C(=O)OCC)[C@@]1(C#N)C[C@H]2CC(CC)=C[C@H]21.
What is the InChIKey of diethyl 2-[(1R,5S,6R)-6-cyano-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]propanedioate?
The InChIKey is SYSGISWTBLIKFO-PBFPGSCMSA-N. The full InChI is InChI=1S/C17H23NO4/c1-4-11-7-12-9-17(10-18,13(12)8-11)14(15(19)21-5-2)16(20)22-6-3/h8,12-14H,4-7,9H2,1-3H3/t12-,13-,17-/m1/s1.
What are the key properties of diethyl 2-[(1R,5S,6R)-6-cyano-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]propanedioate?
diethyl 2-[(1R,5S,6R)-6-cyano-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]propanedioate has a molecular weight of 305.37 g/mol, XLogP of 2.61, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(1R,5S,6R)-6-cyano-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]propanedioate is sourced from PubChem (CID 118283372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).