ethyl (2S)-2-[(1S,3S,8aS)-1-[tert-butyl(dimethyl)silyl]oxy-1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl]-2-hydroxyacetate

C18H35NO4Si — CID 23730061

IUPACethyl (2S)-2-[(1S,3S,8aS)-1-[tert-butyl(dimethyl)silyl]oxy-1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl]-2-hydroxyacetate
SMILESCCOC(=O)[C@@H](O)[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2CCCCN21
InChIInChI=1S/C18H35NO4Si/c1-7-22-17(21)16(20)14-12-15(13-10-8-9-11-19(13)14)23-24(5,6)18(2,3)4/h13-16,20H,7-12H2,1-6H3/t13-,14-,15-,16-/m0/s1
InChIKeyNXAWSPNQGGBHSQ-VGWMRTNUSA-N
MW357.57 g/mol
LogP2.93
Rot. Bonds5

About ethyl (2S)-2-[(1S,3S,8aS)-1-[tert-butyl(dimethyl)silyl]oxy-1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl]-2-hydroxyacetate

ethyl (2S)-2-[(1S,3S,8aS)-1-[tert-butyl(dimethyl)silyl]oxy-1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl]-2-hydroxyacetate (PubChem CID 23730061) has the molecular formula C18H35NO4Si and a molecular weight of 357.57 g/mol. Its IUPAC name is ethyl (2S)-2-[(1S,3S,8aS)-1-[tert-butyl(dimethyl)silyl]oxy-1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl]-2-hydroxyacetate.

Molecular Properties

Compound Nameethyl (2S)-2-[(1S,3S,8aS)-1-[tert-butyl(dimethyl)silyl]oxy-1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl]-2-hydroxyacetate
PubChem CID23730061
Molecular FormulaC18H35NO4Si
Molecular Weight357.57 g/mol
Exact Mass357.23
IUPAC Nameethyl (2S)-2-[(1S,3S,8aS)-1-[tert-butyl(dimethyl)silyl]oxy-1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl]-2-hydroxyacetate
SMILESCCOC(=O)[C@@H](O)[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2CCCCN21
InChIInChI=1S/C18H35NO4Si/c1-7-22-17(21)16(20)14-12-15(13-10-8-9-11-19(13)14)23-24(5,6)18(2,3)4/h13-16,20H,7-12H2,1-6H3/t13-,14-,15-,16-/m0/s1
InChIKeyNXAWSPNQGGBHSQ-VGWMRTNUSA-N
XLogP2.93
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.57
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (2S)-2-[(1S,3S,8aS)-1-[tert-butyl(dimethyl)silyl]oxy-1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl]-2-hydroxyacetate with MolForge

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

Launch Full Analysis

Related Compounds

ethyl 2-[(1R,3R,8aR)-1-methoxy-1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl]-2-hydroxybutanoate
CID 134940617
ethyl (2R)-2-[(1R,3R,8aR)-1-methoxy-1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl]-2-hydroxyacetate
CID 134963927
ethyl (2S)-2-[(1S,3S,8aS)-1-methoxy-1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl]-2-hydroxyacetate
CID 101447724
ethyl 2-[(1S,3S,8aS)-1-methoxy-1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl]-2-hydroxybutanoate
CID 101447727

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(1S,3S,8aS)-1-[tert-butyl(dimethyl)silyl]oxy-1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl]-2-hydroxyacetate?
The IUPAC name of ethyl (2S)-2-[(1S,3S,8aS)-1-[tert-butyl(dimethyl)silyl]oxy-1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl]-2-hydroxyacetate (CID 23730061) is ethyl (2S)-2-[(1S,3S,8aS)-1-[tert-butyl(dimethyl)silyl]oxy-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-[tert-butyl(dimethyl)silyl]oxy-1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl]-2-hydroxyacetate?
The canonical SMILES for ethyl (2S)-2-[(1S,3S,8aS)-1-[tert-butyl(dimethyl)silyl]oxy-1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl]-2-hydroxyacetate is CCOC(=O)[C@@H](O)[C@@H]1C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2CCCCN21.
What is the InChIKey of ethyl (2S)-2-[(1S,3S,8aS)-1-[tert-butyl(dimethyl)silyl]oxy-1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl]-2-hydroxyacetate?
The InChIKey is NXAWSPNQGGBHSQ-VGWMRTNUSA-N. The full InChI is InChI=1S/C18H35NO4Si/c1-7-22-17(21)16(20)14-12-15(13-10-8-9-11-19(13)14)23-24(5,6)18(2,3)4/h13-16,20H,7-12H2,1-6H3/t13-,14-,15-,16-/m0/s1.
What are the key properties of ethyl (2S)-2-[(1S,3S,8aS)-1-[tert-butyl(dimethyl)silyl]oxy-1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl]-2-hydroxyacetate?
ethyl (2S)-2-[(1S,3S,8aS)-1-[tert-butyl(dimethyl)silyl]oxy-1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl]-2-hydroxyacetate has a molecular weight of 357.57 g/mol, XLogP of 2.93, 5 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-[tert-butyl(dimethyl)silyl]oxy-1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl]-2-hydroxyacetate is sourced from PubChem (CID 23730061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).