methyl (1S,4S,7S,8R)-7-ethyl-8-hydroxy-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate

C11H17NO3 — CID 11298786

IUPACmethyl (1S,4S,7S,8R)-7-ethyl-8-hydroxy-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate
SMILESCC[C@@H]1[C@H](O)[C@H]2C=C[C@@H]1N(C(=O)OC)C2
InChIInChI=1S/C11H17NO3/c1-3-8-9-5-4-7(10(8)13)6-12(9)11(14)15-2/h4-5,7-10,13H,3,6H2,1-2H3/t7-,8-,9-,10+/m0/s1
InChIKeyVNEDZRBBSXKXDM-AATLWQCWSA-N
MW211.26 g/mol
LogP1.01
Rot. Bonds1

About methyl (1S,4S,7S,8R)-7-ethyl-8-hydroxy-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate

methyl (1S,4S,7S,8R)-7-ethyl-8-hydroxy-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate (PubChem CID 11298786) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is methyl (1S,4S,7S,8R)-7-ethyl-8-hydroxy-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4S,7S,8R)-7-ethyl-8-hydroxy-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate
PubChem CID11298786
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Namemethyl (1S,4S,7S,8R)-7-ethyl-8-hydroxy-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate
SMILESCC[C@@H]1[C@H](O)[C@H]2C=C[C@@H]1N(C(=O)OC)C2
InChIInChI=1S/C11H17NO3/c1-3-8-9-5-4-7(10(8)13)6-12(9)11(14)15-2/h4-5,7-10,13H,3,6H2,1-2H3/t7-,8-,9-,10+/m0/s1
InChIKeyVNEDZRBBSXKXDM-AATLWQCWSA-N
XLogP1.01
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (1S,4S,7S,8R)-7-ethyl-8-hydroxy-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

t-Butyl 3-allyl-4-hydroxypiperidine-1-carboxylate
CID 59827061
Ethyl 3-methyl-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 12955693
methyl (2S,4R)-4-hydroxy-2-[(1E,3E)-penta-1,3-dienyl]piperidine-1-carboxylate
CID 102311325
t-Butyl (3r,4s)-4-hydroxy-3-(3-methylbut-2-en-1-yl)piperidine-1-carboxylate
CID 129759215
t-Butyl (3r,4s)-3-allyl-4-hydroxypiperidine-1-carboxylate
CID 129759630
Methyl 7-hydroxy-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 19600290
4-Hydroxy-2-prop-1-enylpiperidine-1-carboxylic acid
CID 68565971
4-(Hydroxymethyl)-2-prop-1-enylpiperidine-1-carboxylic acid
CID 69861287
7-Hydroxy-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 70345358
7-(Hydroxymethyl)-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 89415058
1-[7-(1-Hydroxyethyl)-2-azabicyclo[2.2.2]oct-5-en-2-yl]ethanone
CID 118593840
Methyl 7-(1-hydroxyethyl)-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 118595907

Frequently Asked Questions

What is the IUPAC name of methyl (1S,4S,7S,8R)-7-ethyl-8-hydroxy-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate?
The IUPAC name of methyl (1S,4S,7S,8R)-7-ethyl-8-hydroxy-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate (CID 11298786) is methyl (1S,4S,7S,8R)-7-ethyl-8-hydroxy-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate.
What is the SMILES notation for methyl (1S,4S,7S,8R)-7-ethyl-8-hydroxy-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate?
The canonical SMILES for methyl (1S,4S,7S,8R)-7-ethyl-8-hydroxy-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate is CC[C@@H]1[C@H](O)[C@H]2C=C[C@@H]1N(C(=O)OC)C2.
What is the InChIKey of methyl (1S,4S,7S,8R)-7-ethyl-8-hydroxy-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate?
The InChIKey is VNEDZRBBSXKXDM-AATLWQCWSA-N. The full InChI is InChI=1S/C11H17NO3/c1-3-8-9-5-4-7(10(8)13)6-12(9)11(14)15-2/h4-5,7-10,13H,3,6H2,1-2H3/t7-,8-,9-,10+/m0/s1.
What are the key properties of methyl (1S,4S,7S,8R)-7-ethyl-8-hydroxy-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate?
methyl (1S,4S,7S,8R)-7-ethyl-8-hydroxy-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate has a molecular weight of 211.26 g/mol, XLogP of 1.01, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4S,7S,8R)-7-ethyl-8-hydroxy-2-azabicyclo[2.2.2]oct-5-ene-2-carboxylate is sourced from PubChem (CID 11298786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).