ethyl (7R,8R,8aS)-5-oxo-8-phenylselanyl-2,3,6,7,8,8a-hexahydro-1H-indolizine-7-carboxylate

C17H21NO3Se — CID 11810667

IUPACethyl (7R,8R,8aS)-5-oxo-8-phenylselanyl-2,3,6,7,8,8a-hexahydro-1H-indolizine-7-carboxylate
SMILESCCOC(=O)[C@H]1CC(=O)N2CCC[C@H]2[C@@H]1[Se]c1ccccc1
InChIInChI=1S/C17H21NO3Se/c1-2-21-17(20)13-11-15(19)18-10-6-9-14(18)16(13)22-12-7-4-3-5-8-12/h3-5,7-8,13-14,16H,2,6,9-11H2,1H3/t13-,14-,16+/m0/s1
InChIKeyLKSMWYSNMDZLTB-OFQRWUPVSA-N
MW366.32 g/mol
LogP1.38
Rot. Bonds4

About ethyl (7R,8R,8aS)-5-oxo-8-phenylselanyl-2,3,6,7,8,8a-hexahydro-1H-indolizine-7-carboxylate

ethyl (7R,8R,8aS)-5-oxo-8-phenylselanyl-2,3,6,7,8,8a-hexahydro-1H-indolizine-7-carboxylate (PubChem CID 11810667) has the molecular formula C17H21NO3Se and a molecular weight of 366.32 g/mol. Its IUPAC name is ethyl (7R,8R,8aS)-5-oxo-8-phenylselanyl-2,3,6,7,8,8a-hexahydro-1H-indolizine-7-carboxylate.

Molecular Properties

Compound Nameethyl (7R,8R,8aS)-5-oxo-8-phenylselanyl-2,3,6,7,8,8a-hexahydro-1H-indolizine-7-carboxylate
PubChem CID11810667
Molecular FormulaC17H21NO3Se
Molecular Weight366.32 g/mol
Exact Mass367.07
IUPAC Nameethyl (7R,8R,8aS)-5-oxo-8-phenylselanyl-2,3,6,7,8,8a-hexahydro-1H-indolizine-7-carboxylate
SMILESCCOC(=O)[C@H]1CC(=O)N2CCC[C@H]2[C@@H]1[Se]c1ccccc1
InChIInChI=1S/C17H21NO3Se/c1-2-21-17(20)13-11-15(19)18-10-6-9-14(18)16(13)22-12-7-4-3-5-8-12/h3-5,7-8,13-14,16H,2,6,9-11H2,1H3/t13-,14-,16+/m0/s1
InChIKeyLKSMWYSNMDZLTB-OFQRWUPVSA-N
XLogP1.38
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.32
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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 (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
ethyl (6S,7S,8R,8aS)-6-chloro-5-oxo-8-phenylselanyl-2,3,6,7,8,8a-hexahydro-1H-indolizine-7-carboxylate
CID 11069426
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
4-(2,3,3a,4,5,6,7,7a-Octahydroindol-1-yl)-2-benzyl-4-oxobutanoic acid
CID 19769723

Frequently Asked Questions

What is the IUPAC name of ethyl (7R,8R,8aS)-5-oxo-8-phenylselanyl-2,3,6,7,8,8a-hexahydro-1H-indolizine-7-carboxylate?
The IUPAC name of ethyl (7R,8R,8aS)-5-oxo-8-phenylselanyl-2,3,6,7,8,8a-hexahydro-1H-indolizine-7-carboxylate (CID 11810667) is ethyl (7R,8R,8aS)-5-oxo-8-phenylselanyl-2,3,6,7,8,8a-hexahydro-1H-indolizine-7-carboxylate.
What is the SMILES notation for ethyl (7R,8R,8aS)-5-oxo-8-phenylselanyl-2,3,6,7,8,8a-hexahydro-1H-indolizine-7-carboxylate?
The canonical SMILES for ethyl (7R,8R,8aS)-5-oxo-8-phenylselanyl-2,3,6,7,8,8a-hexahydro-1H-indolizine-7-carboxylate is CCOC(=O)[C@H]1CC(=O)N2CCC[C@H]2[C@@H]1[Se]c1ccccc1.
What is the InChIKey of ethyl (7R,8R,8aS)-5-oxo-8-phenylselanyl-2,3,6,7,8,8a-hexahydro-1H-indolizine-7-carboxylate?
The InChIKey is LKSMWYSNMDZLTB-OFQRWUPVSA-N. The full InChI is InChI=1S/C17H21NO3Se/c1-2-21-17(20)13-11-15(19)18-10-6-9-14(18)16(13)22-12-7-4-3-5-8-12/h3-5,7-8,13-14,16H,2,6,9-11H2,1H3/t13-,14-,16+/m0/s1.
What are the key properties of ethyl (7R,8R,8aS)-5-oxo-8-phenylselanyl-2,3,6,7,8,8a-hexahydro-1H-indolizine-7-carboxylate?
ethyl (7R,8R,8aS)-5-oxo-8-phenylselanyl-2,3,6,7,8,8a-hexahydro-1H-indolizine-7-carboxylate has a molecular weight of 366.32 g/mol, XLogP of 1.38, 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)-5-oxo-8-phenylselanyl-2,3,6,7,8,8a-hexahydro-1H-indolizine-7-carboxylate is sourced from PubChem (CID 11810667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).