ethyl 2-[(3R,8aS)-1,2,3,5,8,8a-hexahydroindolizin-3-yl]acetate

C12H19NO2 — CID 53259156

IUPACethyl 2-[(3R,8aS)-1,2,3,5,8,8a-hexahydroindolizin-3-yl]acetate
SMILESCCOC(=O)C[C@H]1CC[C@H]2CC=CCN21
InChIInChI=1S/C12H19NO2/c1-2-15-12(14)9-11-7-6-10-5-3-4-8-13(10)11/h3-4,10-11H,2,5-9H2,1H3/t10-,11-/m1/s1
InChIKeySJXTXOFVZOAPPE-GHMZBOCLSA-N
MW209.29 g/mol
LogP1.73
Rot. Bonds3

About ethyl 2-[(3R,8aS)-1,2,3,5,8,8a-hexahydroindolizin-3-yl]acetate

ethyl 2-[(3R,8aS)-1,2,3,5,8,8a-hexahydroindolizin-3-yl]acetate (PubChem CID 53259156) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is ethyl 2-[(3R,8aS)-1,2,3,5,8,8a-hexahydroindolizin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3R,8aS)-1,2,3,5,8,8a-hexahydroindolizin-3-yl]acetate
PubChem CID53259156
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Nameethyl 2-[(3R,8aS)-1,2,3,5,8,8a-hexahydroindolizin-3-yl]acetate
SMILESCCOC(=O)C[C@H]1CC[C@H]2CC=CCN21
InChIInChI=1S/C12H19NO2/c1-2-15-12(14)9-11-7-6-10-5-3-4-8-13(10)11/h3-4,10-11H,2,5-9H2,1H3/t10-,11-/m1/s1
InChIKeySJXTXOFVZOAPPE-GHMZBOCLSA-N
XLogP1.73
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 ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 2-[(3R,8aS)-1,2,3,5,8,8a-hexahydroindolizin-3-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3R,8aS)-1,2,3,5,8,8a-hexahydroindolizin-3-yl]acetate?
The IUPAC name of ethyl 2-[(3R,8aS)-1,2,3,5,8,8a-hexahydroindolizin-3-yl]acetate (CID 53259156) is ethyl 2-[(3R,8aS)-1,2,3,5,8,8a-hexahydroindolizin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[(3R,8aS)-1,2,3,5,8,8a-hexahydroindolizin-3-yl]acetate?
The canonical SMILES for ethyl 2-[(3R,8aS)-1,2,3,5,8,8a-hexahydroindolizin-3-yl]acetate is CCOC(=O)C[C@H]1CC[C@H]2CC=CCN21.
What is the InChIKey of ethyl 2-[(3R,8aS)-1,2,3,5,8,8a-hexahydroindolizin-3-yl]acetate?
The InChIKey is SJXTXOFVZOAPPE-GHMZBOCLSA-N. The full InChI is InChI=1S/C12H19NO2/c1-2-15-12(14)9-11-7-6-10-5-3-4-8-13(10)11/h3-4,10-11H,2,5-9H2,1H3/t10-,11-/m1/s1.
What are the key properties of ethyl 2-[(3R,8aS)-1,2,3,5,8,8a-hexahydroindolizin-3-yl]acetate?
ethyl 2-[(3R,8aS)-1,2,3,5,8,8a-hexahydroindolizin-3-yl]acetate has a molecular weight of 209.29 g/mol, XLogP of 1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3R,8aS)-1,2,3,5,8,8a-hexahydroindolizin-3-yl]acetate is sourced from PubChem (CID 53259156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).