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

C15H27NO4 — CID 101447727

IUPACethyl 2-[(1S,3S,8aS)-1-methoxy-1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl]-2-hydroxybutanoate
SMILESCCOC(=O)C(O)(CC)[C@@H]1C[C@H](OC)[C@@H]2CCCCN12
InChIInChI=1S/C15H27NO4/c1-4-15(18,14(17)20-5-2)13-10-12(19-3)11-8-6-7-9-16(11)13/h11-13,18H,4-10H2,1-3H3/t11-,12-,13-,15?/m0/s1
InChIKeyQOTCAYNDQXHZHE-BOEIJXPTSA-N
MW285.38 g/mol
LogP1.33
Rot. Bonds5

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

ethyl 2-[(1S,3S,8aS)-1-methoxy-1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl]-2-hydroxybutanoate (PubChem CID 101447727) has the molecular formula C15H27NO4 and a molecular weight of 285.38 g/mol. Its IUPAC name is ethyl 2-[(1S,3S,8aS)-1-methoxy-1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl]-2-hydroxybutanoate.

Molecular Properties

Compound Nameethyl 2-[(1S,3S,8aS)-1-methoxy-1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl]-2-hydroxybutanoate
PubChem CID101447727
Molecular FormulaC15H27NO4
Molecular Weight285.38 g/mol
Exact Mass285.19
IUPAC Nameethyl 2-[(1S,3S,8aS)-1-methoxy-1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl]-2-hydroxybutanoate
SMILESCCOC(=O)C(O)(CC)[C@@H]1C[C@H](OC)[C@@H]2CCCCN12
InChIInChI=1S/C15H27NO4/c1-4-15(18,14(17)20-5-2)13-10-12(19-3)11-8-6-7-9-16(11)13/h11-13,18H,4-10H2,1-3H3/t11-,12-,13-,15?/m0/s1
InChIKeyQOTCAYNDQXHZHE-BOEIJXPTSA-N
XLogP1.33
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.38
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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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
(1R,2S,3R,8S,8aS)-1,2-dihydroxy-3-(hydroxymethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine-8-carboxylic acid
CID 44193474
1,2-Dihydroxy-3-(hydroxymethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine-8-carboxylic acid
CID 58111757
(1S,8R,8aR)-1,8-dihydroxyspiro[3,5,6,7,8,8a-hexahydro-1H-indolizine-2,5'-oxolane]-2'-one
CID 59125277
methyl (1S,2S,7R,8R,8aS)-7-hydroxy-1,2-bis[(2-methylpropan-2-yl)oxy]-1,2,3,5,6,7,8,8a-octahydroindolizine-8-carboxylate
CID 11348479
[(1S,6S,7S,8R,8aR)-6,8-diacetyloxy-7-hydroxy-7-methyl-2,3,5,6,8,8a-hexahydro-1H-indolizin-1-yl] acetate
CID 21579520
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
methyl (1R,2R,6S,9R,11S)-3-ethyl-11-(hydroxymethyl)-4-oxo-5,8,12-trioxa-3-azatricyclo[7.3.0.02,6]dodecane-11-carboxylate
CID 24767385
(8aS)-1,2-dihydroxy-3-(hydroxymethyl)-1,2,3,5,6,7,8,8a-octahydroindolizine-8-carboxylic acid
CID 44193475
4-[(1S,6S,7R,8R,8aR)-1,6,7,8-tetrahydroxy-2,3,5,6,8,8a-hexahydro-1H-indolizin-7-yl]butanoic acid
CID 67836304
methyl (1S,2R,7R,8R,8aS)-7-hydroxy-1,2-bis[(2-methylpropan-2-yl)oxy]-1,2,3,5,6,7,8,8a-octahydroindolizine-8-carboxylate
CID 101157646

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1S,3S,8aS)-1-methoxy-1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl]-2-hydroxybutanoate?
The IUPAC name of ethyl 2-[(1S,3S,8aS)-1-methoxy-1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl]-2-hydroxybutanoate (CID 101447727) is ethyl 2-[(1S,3S,8aS)-1-methoxy-1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl]-2-hydroxybutanoate.
What is the SMILES notation for ethyl 2-[(1S,3S,8aS)-1-methoxy-1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl]-2-hydroxybutanoate?
The canonical SMILES for ethyl 2-[(1S,3S,8aS)-1-methoxy-1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl]-2-hydroxybutanoate is CCOC(=O)C(O)(CC)[C@@H]1C[C@H](OC)[C@@H]2CCCCN12.
What is the InChIKey of ethyl 2-[(1S,3S,8aS)-1-methoxy-1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl]-2-hydroxybutanoate?
The InChIKey is QOTCAYNDQXHZHE-BOEIJXPTSA-N. The full InChI is InChI=1S/C15H27NO4/c1-4-15(18,14(17)20-5-2)13-10-12(19-3)11-8-6-7-9-16(11)13/h11-13,18H,4-10H2,1-3H3/t11-,12-,13-,15?/m0/s1.
What are the key properties of ethyl 2-[(1S,3S,8aS)-1-methoxy-1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl]-2-hydroxybutanoate?
ethyl 2-[(1S,3S,8aS)-1-methoxy-1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl]-2-hydroxybutanoate has a molecular weight of 285.38 g/mol, XLogP of 1.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1S,3S,8aS)-1-methoxy-1,2,3,5,6,7,8,8a-octahydroindolizin-3-yl]-2-hydroxybutanoate is sourced from PubChem (CID 101447727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).