[(1S,2R,8aS)-1-acetyloxy-1,2,3,5,6,7,8,8a-octahydroindolizin-2-yl] acetate

C12H19NO4 — CID 13308893

IUPAC[(1S,2R,8aS)-1-acetyloxy-1,2,3,5,6,7,8,8a-octahydroindolizin-2-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)CN2CCCC[C@@H]12
InChIInChI=1S/C12H19NO4/c1-8(14)16-11-7-13-6-4-3-5-10(13)12(11)17-9(2)15/h10-12H,3-7H2,1-2H3/t10-,11+,12-/m0/s1
InChIKeyVAWLYESBWKGRCQ-TUAOUCFPSA-N
MW241.29 g/mol
LogP0.72
Rot. Bonds2

About [(1S,2R,8aS)-1-acetyloxy-1,2,3,5,6,7,8,8a-octahydroindolizin-2-yl] acetate

[(1S,2R,8aS)-1-acetyloxy-1,2,3,5,6,7,8,8a-octahydroindolizin-2-yl] acetate (PubChem CID 13308893) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is [(1S,2R,8aS)-1-acetyloxy-1,2,3,5,6,7,8,8a-octahydroindolizin-2-yl] acetate.

Molecular Properties

Compound Name[(1S,2R,8aS)-1-acetyloxy-1,2,3,5,6,7,8,8a-octahydroindolizin-2-yl] acetate
PubChem CID13308893
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name[(1S,2R,8aS)-1-acetyloxy-1,2,3,5,6,7,8,8a-octahydroindolizin-2-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](OC(C)=O)CN2CCCC[C@@H]12
InChIInChI=1S/C12H19NO4/c1-8(14)16-11-7-13-6-4-3-5-10(13)12(11)17-9(2)15/h10-12H,3-7H2,1-2H3/t10-,11+,12-/m0/s1
InChIKeyVAWLYESBWKGRCQ-TUAOUCFPSA-N
XLogP0.72
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(1S,2R,8aS)-1-acetyloxy-1,2,3,5,6,7,8,8a-octahydroindolizin-2-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,8aS)-1-acetyloxy-1,2,3,5,6,7,8,8a-octahydroindolizin-2-yl] acetate?
The IUPAC name of [(1S,2R,8aS)-1-acetyloxy-1,2,3,5,6,7,8,8a-octahydroindolizin-2-yl] acetate (CID 13308893) is [(1S,2R,8aS)-1-acetyloxy-1,2,3,5,6,7,8,8a-octahydroindolizin-2-yl] acetate.
What is the SMILES notation for [(1S,2R,8aS)-1-acetyloxy-1,2,3,5,6,7,8,8a-octahydroindolizin-2-yl] acetate?
The canonical SMILES for [(1S,2R,8aS)-1-acetyloxy-1,2,3,5,6,7,8,8a-octahydroindolizin-2-yl] acetate is CC(=O)O[C@@H]1[C@H](OC(C)=O)CN2CCCC[C@@H]12.
What is the InChIKey of [(1S,2R,8aS)-1-acetyloxy-1,2,3,5,6,7,8,8a-octahydroindolizin-2-yl] acetate?
The InChIKey is VAWLYESBWKGRCQ-TUAOUCFPSA-N. The full InChI is InChI=1S/C12H19NO4/c1-8(14)16-11-7-13-6-4-3-5-10(13)12(11)17-9(2)15/h10-12H,3-7H2,1-2H3/t10-,11+,12-/m0/s1.
What are the key properties of [(1S,2R,8aS)-1-acetyloxy-1,2,3,5,6,7,8,8a-octahydroindolizin-2-yl] acetate?
[(1S,2R,8aS)-1-acetyloxy-1,2,3,5,6,7,8,8a-octahydroindolizin-2-yl] acetate has a molecular weight of 241.29 g/mol, XLogP of 0.72, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,8aS)-1-acetyloxy-1,2,3,5,6,7,8,8a-octahydroindolizin-2-yl] acetate is sourced from PubChem (CID 13308893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).