ethyl 3-ethyl-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate

C12H19NO2 — CID 12955696

IUPACethyl 3-ethyl-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate
SMILESCCOC(=O)N1C2C=CC(CC2)C1CC
InChIInChI=1S/C12H19NO2/c1-3-11-9-5-7-10(8-6-9)13(11)12(14)15-4-2/h5,7,9-11H,3-4,6,8H2,1-2H3
InChIKeyVYVILXNHDVGFAE-UHFFFAOYSA-N
MW209.29 g/mol
LogP2.57
Rot. Bonds2

About ethyl 3-ethyl-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate

ethyl 3-ethyl-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate (PubChem CID 12955696) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is ethyl 3-ethyl-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-ethyl-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate
PubChem CID12955696
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Nameethyl 3-ethyl-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate
SMILESCCOC(=O)N1C2C=CC(CC2)C1CC
InChIInChI=1S/C12H19NO2/c1-3-11-9-5-7-10(8-6-9)13(11)12(14)15-4-2/h5,7,9-11H,3-4,6,8H2,1-2H3
InChIKeyVYVILXNHDVGFAE-UHFFFAOYSA-N
XLogP2.57
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 3-azabicyclo[3.3.1]non-6-ene-3-carboxylate
CID 57485793
2-Azabicyclo(2.2.2)oct-5-ene-2-carboxylic acid, ethyl ester
CID 138009
Cambridge id 5425758
CID 2845830
Ethyl 3-methyl-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 12955693
tert-butyl (2R,4aS,8aS)-2-methyl-3,4,4a,5,8,8a-hexahydro-2H-quinoline-1-carboxylate
CID 11448106
2-Azabicyclo(3.2.1)oct-6-ene-2-carboxylic acid methyl ester
CID 143335
Ethyl 7-acetyl-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 430452
Ethyl 4-[(4-isopropenyl-1-cyclohexen-1-yl)methyl]-1-piperazinecarboxylate
CID 2845887
Methyl 1-azaspiro[5.5]undec-3-ene-1-carboxylate
CID 21574073
Methyl 7-ethyl-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 14104901
methyl 3,4,4a,5,6,7-hexahydro-1H-isoquinoline-2-carboxylate
CID 54271058
Propan-2-yl 3-propan-2-yl-8-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
CID 58414588

Frequently Asked Questions

What is the IUPAC name of ethyl 3-ethyl-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate?
The IUPAC name of ethyl 3-ethyl-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate (CID 12955696) is ethyl 3-ethyl-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate.
What is the SMILES notation for ethyl 3-ethyl-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate?
The canonical SMILES for ethyl 3-ethyl-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate is CCOC(=O)N1C2C=CC(CC2)C1CC.
What is the InChIKey of ethyl 3-ethyl-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate?
The InChIKey is VYVILXNHDVGFAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2/c1-3-11-9-5-7-10(8-6-9)13(11)12(14)15-4-2/h5,7,9-11H,3-4,6,8H2,1-2H3.
What are the key properties of ethyl 3-ethyl-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate?
ethyl 3-ethyl-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate has a molecular weight of 209.29 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-ethyl-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate is sourced from PubChem (CID 12955696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).