ethyl (1S,4S,7S)-7-cyano-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate

C11H14N2O2 — CID 177435387

IUPACethyl (1S,4S,7S)-7-cyano-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate
SMILESCCOC(=O)N1C[C@@H]2C=C[C@H]1[C@@H](C#N)C2
InChIInChI=1S/C11H14N2O2/c1-2-15-11(14)13-7-8-3-4-10(13)9(5-8)6-12/h3-4,8-10H,2,5,7H2,1H3/t8-,9-,10+/m1/s1
InChIKeyCOCZSHGABDCAQP-BBBLOLIVSA-N
MW206.24 g/mol
LogP1.54
Rot. Bonds1

About ethyl (1S,4S,7S)-7-cyano-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate

ethyl (1S,4S,7S)-7-cyano-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate (PubChem CID 177435387) has the molecular formula C11H14N2O2 and a molecular weight of 206.24 g/mol. Its IUPAC name is ethyl (1S,4S,7S)-7-cyano-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate.

Molecular Properties

Compound Nameethyl (1S,4S,7S)-7-cyano-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate
PubChem CID177435387
Molecular FormulaC11H14N2O2
Molecular Weight206.24 g/mol
Exact Mass206.11
IUPAC Nameethyl (1S,4S,7S)-7-cyano-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate
SMILESCCOC(=O)N1C[C@@H]2C=C[C@H]1[C@@H](C#N)C2
InChIInChI=1S/C11H14N2O2/c1-2-15-11(14)13-7-8-3-4-10(13)9(5-8)6-12/h3-4,8-10H,2,5,7H2,1H3/t8-,9-,10+/m1/s1
InChIKeyCOCZSHGABDCAQP-BBBLOLIVSA-N
XLogP1.54
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl (1S,4S,7S)-7-cyano-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate with MolForge

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Related Compounds

7-cyano-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 57319517
methyl 7-propanoyl-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 140667435
ethyl 7,7-diethoxy-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 14337385
dimethyl (1R,4S,6R)-2-azabicyclo[2.2.2]oct-7-ene-2,6-dicarboxylate
CID 124630628
ethyl (2R)-2-methylaziridine-1-carboxylate
CID 129364107
ethyl (3S,4S)-4-cyano-3-fluoropiperidine-1-carboxylate
CID 105452685
ethyl 2,3,5-trimethylpiperidine-1-carboxylate
CID 114597475
diethyl (1S,2S,3R,4S,5R,6S)-3,4-dibromo-7,8-diazatricyclo[4.2.2.02,5]dec-9-ene-7,8-dicarboxylate
CID 124846420
1-O-benzyl 2-O-ethyl (2S,4S)-4-cyanopyrrolidine-1,2-dicarboxylate
CID 18391505
ethyl (4S)-7-cyano-9-azatricyclo[3.3.1.02,4]nonane-9-carboxylate
CID 126668238
ethyl (1S,4S)-2,3-dioxa-5-azabicyclo[2.2.2]oct-7-ene-5-carboxylate
CID 98091603
trans-ethyl (1R,2S)-2-cyanocyclohexane-1-carboxylate
CID 71407745

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,4S,7S)-7-cyano-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate?
The IUPAC name of ethyl (1S,4S,7S)-7-cyano-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate (CID 177435387) is ethyl (1S,4S,7S)-7-cyano-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate.
What is the SMILES notation for ethyl (1S,4S,7S)-7-cyano-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate?
The canonical SMILES for ethyl (1S,4S,7S)-7-cyano-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate is CCOC(=O)N1C[C@@H]2C=C[C@H]1[C@@H](C#N)C2.
What is the InChIKey of ethyl (1S,4S,7S)-7-cyano-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate?
The InChIKey is COCZSHGABDCAQP-BBBLOLIVSA-N. The full InChI is InChI=1S/C11H14N2O2/c1-2-15-11(14)13-7-8-3-4-10(13)9(5-8)6-12/h3-4,8-10H,2,5,7H2,1H3/t8-,9-,10+/m1/s1.
What are the key properties of ethyl (1S,4S,7S)-7-cyano-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate?
ethyl (1S,4S,7S)-7-cyano-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate has a molecular weight of 206.24 g/mol, XLogP of 1.54, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,4S,7S)-7-cyano-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate is sourced from PubChem (CID 177435387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).