ethyl (1S,3S,4R)-2-ethyl-2-azabicyclo[2.2.2]oct-5-ene-3-carboxylate

C12H19NO2 — CID 67561889

IUPACethyl (1S,3S,4R)-2-ethyl-2-azabicyclo[2.2.2]oct-5-ene-3-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2C=C[C@H](CC2)N1CC
InChIInChI=1S/C12H19NO2/c1-3-13-10-7-5-9(6-8-10)11(13)12(14)15-4-2/h5,7,9-11H,3-4,6,8H2,1-2H3/t9-,10+,11-/m0/s1
InChIKeyLHPSWDSFQHYFEL-AXFHLTTASA-N
MW209.29 g/mol
LogP1.59
Rot. Bonds3

About ethyl (1S,3S,4R)-2-ethyl-2-azabicyclo[2.2.2]oct-5-ene-3-carboxylate

ethyl (1S,3S,4R)-2-ethyl-2-azabicyclo[2.2.2]oct-5-ene-3-carboxylate (PubChem CID 67561889) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is ethyl (1S,3S,4R)-2-ethyl-2-azabicyclo[2.2.2]oct-5-ene-3-carboxylate.

Molecular Properties

Compound Nameethyl (1S,3S,4R)-2-ethyl-2-azabicyclo[2.2.2]oct-5-ene-3-carboxylate
PubChem CID67561889
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Nameethyl (1S,3S,4R)-2-ethyl-2-azabicyclo[2.2.2]oct-5-ene-3-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2C=C[C@H](CC2)N1CC
InChIInChI=1S/C12H19NO2/c1-3-13-10-7-5-9(6-8-10)11(13)12(14)15-4-2/h5,7,9-11H,3-4,6,8H2,1-2H3/t9-,10+,11-/m0/s1
InChIKeyLHPSWDSFQHYFEL-AXFHLTTASA-N
XLogP1.59
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,3S,4R)-2-ethyl-2-azabicyclo[2.2.2]oct-5-ene-3-carboxylate?
The IUPAC name of ethyl (1S,3S,4R)-2-ethyl-2-azabicyclo[2.2.2]oct-5-ene-3-carboxylate (CID 67561889) is ethyl (1S,3S,4R)-2-ethyl-2-azabicyclo[2.2.2]oct-5-ene-3-carboxylate.
What is the SMILES notation for ethyl (1S,3S,4R)-2-ethyl-2-azabicyclo[2.2.2]oct-5-ene-3-carboxylate?
The canonical SMILES for ethyl (1S,3S,4R)-2-ethyl-2-azabicyclo[2.2.2]oct-5-ene-3-carboxylate is CCOC(=O)[C@@H]1[C@H]2C=C[C@H](CC2)N1CC.
What is the InChIKey of ethyl (1S,3S,4R)-2-ethyl-2-azabicyclo[2.2.2]oct-5-ene-3-carboxylate?
The InChIKey is LHPSWDSFQHYFEL-AXFHLTTASA-N. The full InChI is InChI=1S/C12H19NO2/c1-3-13-10-7-5-9(6-8-10)11(13)12(14)15-4-2/h5,7,9-11H,3-4,6,8H2,1-2H3/t9-,10+,11-/m0/s1.
What are the key properties of ethyl (1S,3S,4R)-2-ethyl-2-azabicyclo[2.2.2]oct-5-ene-3-carboxylate?
ethyl (1S,3S,4R)-2-ethyl-2-azabicyclo[2.2.2]oct-5-ene-3-carboxylate has a molecular weight of 209.29 g/mol, XLogP of 1.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,3S,4R)-2-ethyl-2-azabicyclo[2.2.2]oct-5-ene-3-carboxylate is sourced from PubChem (CID 67561889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).