(5S,8aR)-5-[(E)-2-methoxyethenyl]-1,2,3,5,6,7,8,8a-octahydroindolizine

C11H19NO — CID 11095242

IUPAC(5S,8aR)-5-[(E)-2-methoxyethenyl]-1,2,3,5,6,7,8,8a-octahydroindolizine
SMILESCO/C=C/[C@@H]1CCC[C@@H]2CCCN21
InChIInChI=1S/C11H19NO/c1-13-9-7-11-5-2-4-10-6-3-8-12(10)11/h7,9-11H,2-6,8H2,1H3/b9-7+/t10-,11+/m1/s1
InChIKeyPOPUAQYAWGPAIL-HDNGXNTCSA-N
MW181.28 g/mol
LogP2.16
Rot. Bonds2

About (5S,8aR)-5-[(E)-2-methoxyethenyl]-1,2,3,5,6,7,8,8a-octahydroindolizine

(5S,8aR)-5-[(E)-2-methoxyethenyl]-1,2,3,5,6,7,8,8a-octahydroindolizine (PubChem CID 11095242) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is (5S,8aR)-5-[(E)-2-methoxyethenyl]-1,2,3,5,6,7,8,8a-octahydroindolizine.

Molecular Properties

Compound Name(5S,8aR)-5-[(E)-2-methoxyethenyl]-1,2,3,5,6,7,8,8a-octahydroindolizine
PubChem CID11095242
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name(5S,8aR)-5-[(E)-2-methoxyethenyl]-1,2,3,5,6,7,8,8a-octahydroindolizine
SMILESCO/C=C/[C@@H]1CCC[C@@H]2CCCN21
InChIInChI=1S/C11H19NO/c1-13-9-7-11-5-2-4-10-6-3-8-12(10)11/h7,9-11H,2-6,8H2,1H3/b9-7+/t10-,11+/m1/s1
InChIKeyPOPUAQYAWGPAIL-HDNGXNTCSA-N
XLogP2.16
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5S,8aR)-5-[(E)-2-methoxyethenyl]-1,2,3,5,6,7,8,8a-octahydroindolizine?
The IUPAC name of (5S,8aR)-5-[(E)-2-methoxyethenyl]-1,2,3,5,6,7,8,8a-octahydroindolizine (CID 11095242) is (5S,8aR)-5-[(E)-2-methoxyethenyl]-1,2,3,5,6,7,8,8a-octahydroindolizine.
What is the SMILES notation for (5S,8aR)-5-[(E)-2-methoxyethenyl]-1,2,3,5,6,7,8,8a-octahydroindolizine?
The canonical SMILES for (5S,8aR)-5-[(E)-2-methoxyethenyl]-1,2,3,5,6,7,8,8a-octahydroindolizine is CO/C=C/[C@@H]1CCC[C@@H]2CCCN21.
What is the InChIKey of (5S,8aR)-5-[(E)-2-methoxyethenyl]-1,2,3,5,6,7,8,8a-octahydroindolizine?
The InChIKey is POPUAQYAWGPAIL-HDNGXNTCSA-N. The full InChI is InChI=1S/C11H19NO/c1-13-9-7-11-5-2-4-10-6-3-8-12(10)11/h7,9-11H,2-6,8H2,1H3/b9-7+/t10-,11+/m1/s1.
What are the key properties of (5S,8aR)-5-[(E)-2-methoxyethenyl]-1,2,3,5,6,7,8,8a-octahydroindolizine?
(5S,8aR)-5-[(E)-2-methoxyethenyl]-1,2,3,5,6,7,8,8a-octahydroindolizine has a molecular weight of 181.28 g/mol, XLogP of 2.16, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,8aR)-5-[(E)-2-methoxyethenyl]-1,2,3,5,6,7,8,8a-octahydroindolizine is sourced from PubChem (CID 11095242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).