ethyl (7R,8R,8aS)-4-methyl-5-oxo-8-phenylselanyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-4-ium-7-carboxylate chloride

C18H24ClNO3Se — CID 11048001

IUPACethyl (7R,8R,8aS)-4-methyl-5-oxo-8-phenylselanyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-4-ium-7-carboxylate chloride
SMILESCCOC(=O)[C@H]1CC(=O)[N+]2(C)CCC[C@H]2[C@@H]1[Se]c1ccccc1.[Cl-]
InChIInChI=1S/C18H24NO3Se.ClH/c1-3-22-18(21)14-12-16(20)19(2)11-7-10-15(19)17(14)23-13-8-5-4-6-9-13;/h4-6,8-9,14-15,17H,3,7,10-12H2,1-2H3;1H/q+1;/p-1/t14-,15-,17+,19?;/m0./s1
InChIKeyFRMRVILPLSOHEH-IJLIDTMHSA-M
MW416.81 g/mol
LogP-1.47
Rot. Bonds4

About ethyl (7R,8R,8aS)-4-methyl-5-oxo-8-phenylselanyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-4-ium-7-carboxylate chloride

ethyl (7R,8R,8aS)-4-methyl-5-oxo-8-phenylselanyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-4-ium-7-carboxylate chloride (PubChem CID 11048001) has the molecular formula C18H24ClNO3Se and a molecular weight of 416.81 g/mol. Its IUPAC name is ethyl (7R,8R,8aS)-4-methyl-5-oxo-8-phenylselanyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-4-ium-7-carboxylate chloride.

Molecular Properties

Compound Nameethyl (7R,8R,8aS)-4-methyl-5-oxo-8-phenylselanyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-4-ium-7-carboxylate chloride
PubChem CID11048001
Molecular FormulaC18H24ClNO3Se
Molecular Weight416.81 g/mol
Exact Mass417.06
IUPAC Nameethyl (7R,8R,8aS)-4-methyl-5-oxo-8-phenylselanyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-4-ium-7-carboxylate chloride
SMILESCCOC(=O)[C@H]1CC(=O)[N+]2(C)CCC[C@H]2[C@@H]1[Se]c1ccccc1.[Cl-]
InChIInChI=1S/C18H24NO3Se.ClH/c1-3-22-18(21)14-12-16(20)19(2)11-7-10-15(19)17(14)23-13-8-5-4-6-9-13;/h4-6,8-9,14-15,17H,3,7,10-12H2,1-2H3;1H/q+1;/p-1/t14-,15-,17+,19?;/m0./s1
InChIKeyFRMRVILPLSOHEH-IJLIDTMHSA-M
XLogP-1.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.81
LogP ≤ 5-1.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

ethyl (7S,8R,8aS)-2-acetyl-7-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxylate
CID 118738589
ethyl (7S,8R,8aS)-2-(cyclopropanecarbonyl)-7-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-8-carboxylate
CID 118738590
8-O-ethyl 2-O-methyl (7R,8S,8aS)-7-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxylate
CID 118738593
(7R,8R,8aS)-7-(hydroxymethyl)-8-phenylselanyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 15870485
ethyl (6aS,7S,8R,10aS,10bR)-6-oxo-8-phenyl-2,3,4,6a,7,8,10a,10b-octahydro-1H-pyrido[2,1-a]isoindole-7-carboxylate
CID 134840937
ethyl (7S,8R,8aS)-2-(cyclopropanecarbonyl)-8-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-7-carboxylate
CID 132456149
8-O-ethyl 2-O-methyl (7S,8R,8aS)-7-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2,8-dicarboxylate
CID 155900882
ethyl (6S,7S,8R,8aS)-6-chloro-5-oxo-8-phenylselanyl-2,3,6,7,8,8a-hexahydro-1H-indolizine-7-carboxylate
CID 11069426
ethyl (7R,8R,8aS)-5-oxo-8-phenylselanyl-2,3,6,7,8,8a-hexahydro-1H-indolizine-7-carboxylate
CID 11810667
Mitiglinide Calcium Impurity 14
CID 10687812
Propyl 4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-[(4-methylphenyl)methyl]-4-oxobutanoate
CID 19769721
Propyl 4-(1,3,3a,4,7,7a-hexahydroisoindol-2-yl)-2-benzyl-4-oxobutanoate
CID 19769738

Frequently Asked Questions

What is the IUPAC name of ethyl (7R,8R,8aS)-4-methyl-5-oxo-8-phenylselanyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-4-ium-7-carboxylate chloride?
The IUPAC name of ethyl (7R,8R,8aS)-4-methyl-5-oxo-8-phenylselanyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-4-ium-7-carboxylate chloride (CID 11048001) is ethyl (7R,8R,8aS)-4-methyl-5-oxo-8-phenylselanyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-4-ium-7-carboxylate chloride.
What is the SMILES notation for ethyl (7R,8R,8aS)-4-methyl-5-oxo-8-phenylselanyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-4-ium-7-carboxylate chloride?
The canonical SMILES for ethyl (7R,8R,8aS)-4-methyl-5-oxo-8-phenylselanyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-4-ium-7-carboxylate chloride is CCOC(=O)[C@H]1CC(=O)[N+]2(C)CCC[C@H]2[C@@H]1[Se]c1ccccc1.[Cl-].
What is the InChIKey of ethyl (7R,8R,8aS)-4-methyl-5-oxo-8-phenylselanyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-4-ium-7-carboxylate chloride?
The InChIKey is FRMRVILPLSOHEH-IJLIDTMHSA-M. The full InChI is InChI=1S/C18H24NO3Se.ClH/c1-3-22-18(21)14-12-16(20)19(2)11-7-10-15(19)17(14)23-13-8-5-4-6-9-13;/h4-6,8-9,14-15,17H,3,7,10-12H2,1-2H3;1H/q+1;/p-1/t14-,15-,17+,19?;/m0./s1.
What are the key properties of ethyl (7R,8R,8aS)-4-methyl-5-oxo-8-phenylselanyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-4-ium-7-carboxylate chloride?
ethyl (7R,8R,8aS)-4-methyl-5-oxo-8-phenylselanyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-4-ium-7-carboxylate chloride has a molecular weight of 416.81 g/mol, XLogP of -1.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (7R,8R,8aS)-4-methyl-5-oxo-8-phenylselanyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-4-ium-7-carboxylate chloride is sourced from PubChem (CID 11048001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).