ethyl (5S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizine-5-carboxylate

C11H19NO2 — CID 10965477

IUPACethyl (5S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizine-5-carboxylate
SMILESCCOC(=O)[C@@H]1CCC[C@@H]2CCCN21
InChIInChI=1S/C11H19NO2/c1-2-14-11(13)10-7-3-5-9-6-4-8-12(9)10/h9-10H,2-8H2,1H3/t9-,10+/m1/s1
InChIKeyDCRMTISUSQUODA-ZJUUUORDSA-N
MW197.28 g/mol
LogP1.57
Rot. Bonds2

About ethyl (5S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizine-5-carboxylate

ethyl (5S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizine-5-carboxylate (PubChem CID 10965477) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is ethyl (5S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizine-5-carboxylate.

Molecular Properties

Compound Nameethyl (5S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizine-5-carboxylate
PubChem CID10965477
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Nameethyl (5S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizine-5-carboxylate
SMILESCCOC(=O)[C@@H]1CCC[C@@H]2CCCN21
InChIInChI=1S/C11H19NO2/c1-2-14-11(13)10-7-3-5-9-6-4-8-12(9)10/h9-10H,2-8H2,1H3/t9-,10+/m1/s1
InChIKeyDCRMTISUSQUODA-ZJUUUORDSA-N
XLogP1.57
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (5S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizine-5-carboxylate?
The IUPAC name of ethyl (5S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizine-5-carboxylate (CID 10965477) is ethyl (5S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizine-5-carboxylate.
What is the SMILES notation for ethyl (5S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizine-5-carboxylate?
The canonical SMILES for ethyl (5S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizine-5-carboxylate is CCOC(=O)[C@@H]1CCC[C@@H]2CCCN21.
What is the InChIKey of ethyl (5S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizine-5-carboxylate?
The InChIKey is DCRMTISUSQUODA-ZJUUUORDSA-N. The full InChI is InChI=1S/C11H19NO2/c1-2-14-11(13)10-7-3-5-9-6-4-8-12(9)10/h9-10H,2-8H2,1H3/t9-,10+/m1/s1.
What are the key properties of ethyl (5S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizine-5-carboxylate?
ethyl (5S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizine-5-carboxylate has a molecular weight of 197.28 g/mol, XLogP of 1.57, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizine-5-carboxylate is sourced from PubChem (CID 10965477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).