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

C17H20ClNO3Se — CID 11069426

IUPACethyl (6S,7S,8R,8aS)-6-chloro-5-oxo-8-phenylselanyl-2,3,6,7,8,8a-hexahydro-1H-indolizine-7-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H]([Se]c2ccccc2)[C@@H]2CCCN2C(=O)[C@H]1Cl
InChIInChI=1S/C17H20ClNO3Se/c1-2-22-17(21)13-14(18)16(20)19-10-6-9-12(19)15(13)23-11-7-4-3-5-8-11/h3-5,7-8,12-15H,2,6,9-10H2,1H3/t12-,13-,14-,15-/m0/s1
InChIKeyDALFVAUKQYRFNP-AJNGGQMLSA-N
MW400.76 g/mol
LogP1.60
Rot. Bonds4

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

ethyl (6S,7S,8R,8aS)-6-chloro-5-oxo-8-phenylselanyl-2,3,6,7,8,8a-hexahydro-1H-indolizine-7-carboxylate (PubChem CID 11069426) has the molecular formula C17H20ClNO3Se and a molecular weight of 400.76 g/mol. Its IUPAC name is ethyl (6S,7S,8R,8aS)-6-chloro-5-oxo-8-phenylselanyl-2,3,6,7,8,8a-hexahydro-1H-indolizine-7-carboxylate.

Molecular Properties

Compound Nameethyl (6S,7S,8R,8aS)-6-chloro-5-oxo-8-phenylselanyl-2,3,6,7,8,8a-hexahydro-1H-indolizine-7-carboxylate
PubChem CID11069426
Molecular FormulaC17H20ClNO3Se
Molecular Weight400.76 g/mol
Exact Mass401.03
IUPAC Nameethyl (6S,7S,8R,8aS)-6-chloro-5-oxo-8-phenylselanyl-2,3,6,7,8,8a-hexahydro-1H-indolizine-7-carboxylate
SMILESCCOC(=O)[C@@H]1[C@@H]([Se]c2ccccc2)[C@@H]2CCCN2C(=O)[C@H]1Cl
InChIInChI=1S/C17H20ClNO3Se/c1-2-22-17(21)13-14(18)16(20)19-10-6-9-12(19)15(13)23-11-7-4-3-5-8-11/h3-5,7-8,12-15H,2,6,9-10H2,1H3/t12-,13-,14-,15-/m0/s1
InChIKeyDALFVAUKQYRFNP-AJNGGQMLSA-N
XLogP1.60
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.76
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

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 (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 (7R,8R,8aS)-5-oxo-8-phenylselanyl-2,3,6,7,8,8a-hexahydro-1H-indolizine-7-carboxylate
CID 11810667
ethyl (7R,8R,8aS)-8-phenylselanyl-1,2,3,5,6,7,8,8a-octahydroindolizine-7-carboxylate
CID 10926213
ethyl (7R,8R,8aS)-4-methyl-5-oxo-8-phenylselanyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-4-ium-7-carboxylate
CID 11048002

Frequently Asked Questions

What is the IUPAC name of ethyl (6S,7S,8R,8aS)-6-chloro-5-oxo-8-phenylselanyl-2,3,6,7,8,8a-hexahydro-1H-indolizine-7-carboxylate?
The IUPAC name of ethyl (6S,7S,8R,8aS)-6-chloro-5-oxo-8-phenylselanyl-2,3,6,7,8,8a-hexahydro-1H-indolizine-7-carboxylate (CID 11069426) is ethyl (6S,7S,8R,8aS)-6-chloro-5-oxo-8-phenylselanyl-2,3,6,7,8,8a-hexahydro-1H-indolizine-7-carboxylate.
What is the SMILES notation for ethyl (6S,7S,8R,8aS)-6-chloro-5-oxo-8-phenylselanyl-2,3,6,7,8,8a-hexahydro-1H-indolizine-7-carboxylate?
The canonical SMILES for ethyl (6S,7S,8R,8aS)-6-chloro-5-oxo-8-phenylselanyl-2,3,6,7,8,8a-hexahydro-1H-indolizine-7-carboxylate is CCOC(=O)[C@@H]1[C@@H]([Se]c2ccccc2)[C@@H]2CCCN2C(=O)[C@H]1Cl.
What is the InChIKey of ethyl (6S,7S,8R,8aS)-6-chloro-5-oxo-8-phenylselanyl-2,3,6,7,8,8a-hexahydro-1H-indolizine-7-carboxylate?
The InChIKey is DALFVAUKQYRFNP-AJNGGQMLSA-N. The full InChI is InChI=1S/C17H20ClNO3Se/c1-2-22-17(21)13-14(18)16(20)19-10-6-9-12(19)15(13)23-11-7-4-3-5-8-11/h3-5,7-8,12-15H,2,6,9-10H2,1H3/t12-,13-,14-,15-/m0/s1.
What are the key properties of ethyl (6S,7S,8R,8aS)-6-chloro-5-oxo-8-phenylselanyl-2,3,6,7,8,8a-hexahydro-1H-indolizine-7-carboxylate?
ethyl (6S,7S,8R,8aS)-6-chloro-5-oxo-8-phenylselanyl-2,3,6,7,8,8a-hexahydro-1H-indolizine-7-carboxylate has a molecular weight of 400.76 g/mol, XLogP of 1.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6S,7S,8R,8aS)-6-chloro-5-oxo-8-phenylselanyl-2,3,6,7,8,8a-hexahydro-1H-indolizine-7-carboxylate is sourced from PubChem (CID 11069426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).