ethyl (2S)-2-[(1S,3S,8aS)-1-methoxy-1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl]-2-hydroxyacetate

C13H23NO4 — CID 101447724

IUPACethyl (2S)-2-[(1S,3S,8aS)-1-methoxy-1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl]-2-hydroxyacetate
SMILESCCOC(=O)[C@@H](O)[C@@H]1C[C@H](OC)[C@@H]2CCCCN21
InChIInChI=1S/C13H23NO4/c1-3-18-13(16)12(15)10-8-11(17-2)9-6-4-5-7-14(9)10/h9-12,15H,3-8H2,1-2H3/t9-,10-,11-,12-/m0/s1
InChIKeyVTFQQCZLOYNEHY-BJDJZHNGSA-N
MW257.33 g/mol
LogP0.55
Rot. Bonds4

About ethyl (2S)-2-[(1S,3S,8aS)-1-methoxy-1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl]-2-hydroxyacetate

ethyl (2S)-2-[(1S,3S,8aS)-1-methoxy-1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl]-2-hydroxyacetate (PubChem CID 101447724) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is ethyl (2S)-2-[(1S,3S,8aS)-1-methoxy-1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl]-2-hydroxyacetate.

Molecular Properties

Compound Nameethyl (2S)-2-[(1S,3S,8aS)-1-methoxy-1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl]-2-hydroxyacetate
PubChem CID101447724
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Nameethyl (2S)-2-[(1S,3S,8aS)-1-methoxy-1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl]-2-hydroxyacetate
SMILESCCOC(=O)[C@@H](O)[C@@H]1C[C@H](OC)[C@@H]2CCCCN21
InChIInChI=1S/C13H23NO4/c1-3-18-13(16)12(15)10-8-11(17-2)9-6-4-5-7-14(9)10/h9-12,15H,3-8H2,1-2H3/t9-,10-,11-,12-/m0/s1
InChIKeyVTFQQCZLOYNEHY-BJDJZHNGSA-N
XLogP0.55
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(1S,3S,8aS)-1-methoxy-1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl]-2-hydroxyacetate?
The IUPAC name of ethyl (2S)-2-[(1S,3S,8aS)-1-methoxy-1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl]-2-hydroxyacetate (CID 101447724) is ethyl (2S)-2-[(1S,3S,8aS)-1-methoxy-1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl]-2-hydroxyacetate.
What is the SMILES notation for ethyl (2S)-2-[(1S,3S,8aS)-1-methoxy-1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl]-2-hydroxyacetate?
The canonical SMILES for ethyl (2S)-2-[(1S,3S,8aS)-1-methoxy-1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl]-2-hydroxyacetate is CCOC(=O)[C@@H](O)[C@@H]1C[C@H](OC)[C@@H]2CCCCN21.
What is the InChIKey of ethyl (2S)-2-[(1S,3S,8aS)-1-methoxy-1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl]-2-hydroxyacetate?
The InChIKey is VTFQQCZLOYNEHY-BJDJZHNGSA-N. The full InChI is InChI=1S/C13H23NO4/c1-3-18-13(16)12(15)10-8-11(17-2)9-6-4-5-7-14(9)10/h9-12,15H,3-8H2,1-2H3/t9-,10-,11-,12-/m0/s1.
What are the key properties of ethyl (2S)-2-[(1S,3S,8aS)-1-methoxy-1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl]-2-hydroxyacetate?
ethyl (2S)-2-[(1S,3S,8aS)-1-methoxy-1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl]-2-hydroxyacetate has a molecular weight of 257.33 g/mol, XLogP of 0.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[(1S,3S,8aS)-1-methoxy-1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl]-2-hydroxyacetate is sourced from PubChem (CID 101447724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).