methyl (8R)-8-ethyl-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate

C11H17NO2 — CID 122225305

IUPACmethyl (8R)-8-ethyl-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate
SMILESCC[C@@H]1CC2C=CC1CN2C(=O)OC
InChIInChI=1S/C11H17NO2/c1-3-8-6-10-5-4-9(8)7-12(10)11(13)14-2/h4-5,8-10H,3,6-7H2,1-2H3/t8-,9?,10?/m1/s1
InChIKeyUKDKSIANWHLUMB-XNWIYYODSA-N
MW195.26 g/mol
LogP2.04
Rot. Bonds1

About methyl (8R)-8-ethyl-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate

methyl (8R)-8-ethyl-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate (PubChem CID 122225305) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is methyl (8R)-8-ethyl-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (8R)-8-ethyl-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate
PubChem CID122225305
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Namemethyl (8R)-8-ethyl-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate
SMILESCC[C@@H]1CC2C=CC1CN2C(=O)OC
InChIInChI=1S/C11H17NO2/c1-3-8-6-10-5-4-9(8)7-12(10)11(13)14-2/h4-5,8-10H,3,6-7H2,1-2H3/t8-,9?,10?/m1/s1
InChIKeyUKDKSIANWHLUMB-XNWIYYODSA-N
XLogP2.04
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 methyl (8R)-8-ethyl-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate?
The IUPAC name of methyl (8R)-8-ethyl-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate (CID 122225305) is methyl (8R)-8-ethyl-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate.
What is the SMILES notation for methyl (8R)-8-ethyl-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate?
The canonical SMILES for methyl (8R)-8-ethyl-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate is CC[C@@H]1CC2C=CC1CN2C(=O)OC.
What is the InChIKey of methyl (8R)-8-ethyl-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate?
The InChIKey is UKDKSIANWHLUMB-XNWIYYODSA-N. The full InChI is InChI=1S/C11H17NO2/c1-3-8-6-10-5-4-9(8)7-12(10)11(13)14-2/h4-5,8-10H,3,6-7H2,1-2H3/t8-,9?,10?/m1/s1.
What are the key properties of methyl (8R)-8-ethyl-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate?
methyl (8R)-8-ethyl-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate has a molecular weight of 195.26 g/mol, XLogP of 2.04, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (8R)-8-ethyl-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate is sourced from PubChem (CID 122225305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).