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

C17H22N2O4 — CID 163434091

IUPACdiethyl 2-[(1R,5S,6R)-6-cyano-3-(2-iminoethyl)-6-bicyclo[3.2.0]hept-3-enyl]propanedioate
SMILES[H]/N=C/CC1=C[C@@H]2[C@H](C1)C[C@]2(C#N)C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C17H22N2O4/c1-3-22-15(20)14(16(21)23-4-2)17(10-19)9-12-7-11(5-6-18)8-13(12)17/h6,8,12-14,18H,3-5,7,9H2,1-2H3/b18-6+/t12-,13-,17-/m1/s1
InChIKeyASYXNVBDSRDZCD-XVVUUXGJSA-N
MW318.37 g/mol
LogP2.24
Rot. Bonds7

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

diethyl 2-[(1R,5S,6R)-6-cyano-3-(2-iminoethyl)-6-bicyclo[3.2.0]hept-3-enyl]propanedioate (PubChem CID 163434091) has the molecular formula C17H22N2O4 and a molecular weight of 318.37 g/mol. Its IUPAC name is diethyl 2-[(1R,5S,6R)-6-cyano-3-(2-iminoethyl)-6-bicyclo[3.2.0]hept-3-enyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(1R,5S,6R)-6-cyano-3-(2-iminoethyl)-6-bicyclo[3.2.0]hept-3-enyl]propanedioate
PubChem CID163434091
Molecular FormulaC17H22N2O4
Molecular Weight318.37 g/mol
Exact Mass318.16
IUPAC Namediethyl 2-[(1R,5S,6R)-6-cyano-3-(2-iminoethyl)-6-bicyclo[3.2.0]hept-3-enyl]propanedioate
SMILES[H]/N=C/CC1=C[C@@H]2[C@H](C1)C[C@]2(C#N)C(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C17H22N2O4/c1-3-22-15(20)14(16(21)23-4-2)17(10-19)9-12-7-11(5-6-18)8-13(12)17/h6,8,12-14,18H,3-5,7,9H2,1-2H3/b18-6+/t12-,13-,17-/m1/s1
InChIKeyASYXNVBDSRDZCD-XVVUUXGJSA-N
XLogP2.24
TPSA100.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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

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

Launch Full Analysis

Related Compounds

sodium;bis(2-[(1R,5S,6S)-6-cyano-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid);diethyl 2-[(1R,5S,6R)-6-cyano-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]propanedioate;diethyl 2-[(1R,5S)-3-ethyl-6-bicyclo[3.2.0]hept-3-enylidene]propanedioate;ethanol;hydron;methane;phenylmethanamine;cyanide
CID 158501742
ditert-butyl 2-[6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]propanedioate
CID 140682445
2-[(1R,5S,6S)-6-cyano-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetate
CID 132519022
ethyl (2R)-2-cyano-3-iminopropanoate
CID 7070584
ethyl 2-methanimidoylbutanoate
CID 90815324
ethyl 2-cyano-2-(3-methylcyclobutylidene)acetate
CID 130556761
diethyl 2-(1-hydroxy-3-methoxycyclohexyl)propanedioate
CID 106874291
ethyl 1-cyano-3-propylcyclobutane-1-carboxylate
CID 79559745
ethyl 1-cyano-2-fluorocyclopropane-1-carboxylate
CID 117058548
ethyl (2E)-2-[(1S,6S)-7-bicyclo[4.2.0]octanylidene]-2-cyanoacetate
CID 59077299
ethyl 2-(benzylideneamino)-4-cyanobutanoate
CID 11207281
(1R,5S,6R)-3-ethyl-6-hydroxybicyclo[3.2.0]hept-3-ene-6-sulfonic acid
CID 71582808

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(1R,5S,6R)-6-cyano-3-(2-iminoethyl)-6-bicyclo[3.2.0]hept-3-enyl]propanedioate?
The IUPAC name of diethyl 2-[(1R,5S,6R)-6-cyano-3-(2-iminoethyl)-6-bicyclo[3.2.0]hept-3-enyl]propanedioate (CID 163434091) is diethyl 2-[(1R,5S,6R)-6-cyano-3-(2-iminoethyl)-6-bicyclo[3.2.0]hept-3-enyl]propanedioate.
What is the SMILES notation for diethyl 2-[(1R,5S,6R)-6-cyano-3-(2-iminoethyl)-6-bicyclo[3.2.0]hept-3-enyl]propanedioate?
The canonical SMILES for diethyl 2-[(1R,5S,6R)-6-cyano-3-(2-iminoethyl)-6-bicyclo[3.2.0]hept-3-enyl]propanedioate is [H]/N=C/CC1=C[C@@H]2[C@H](C1)C[C@]2(C#N)C(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-[(1R,5S,6R)-6-cyano-3-(2-iminoethyl)-6-bicyclo[3.2.0]hept-3-enyl]propanedioate?
The InChIKey is ASYXNVBDSRDZCD-XVVUUXGJSA-N. The full InChI is InChI=1S/C17H22N2O4/c1-3-22-15(20)14(16(21)23-4-2)17(10-19)9-12-7-11(5-6-18)8-13(12)17/h6,8,12-14,18H,3-5,7,9H2,1-2H3/b18-6+/t12-,13-,17-/m1/s1.
What are the key properties of diethyl 2-[(1R,5S,6R)-6-cyano-3-(2-iminoethyl)-6-bicyclo[3.2.0]hept-3-enyl]propanedioate?
diethyl 2-[(1R,5S,6R)-6-cyano-3-(2-iminoethyl)-6-bicyclo[3.2.0]hept-3-enyl]propanedioate has a molecular weight of 318.37 g/mol, XLogP of 2.24, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(1R,5S,6R)-6-cyano-3-(2-iminoethyl)-6-bicyclo[3.2.0]hept-3-enyl]propanedioate is sourced from PubChem (CID 163434091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).