ethyl (7R,8R,8aS)-8-phenylselanyl-1,2,3,5,6,7,8,8a-octahydroindolizine-7-carboxylate

C17H23NO2Se — CID 10926213

IUPACethyl (7R,8R,8aS)-8-phenylselanyl-1,2,3,5,6,7,8,8a-octahydroindolizine-7-carboxylate
SMILESCCOC(=O)[C@H]1CCN2CCC[C@H]2[C@@H]1[Se]c1ccccc1
InChIInChI=1S/C17H23NO2Se/c1-2-20-17(19)14-10-12-18-11-6-9-15(18)16(14)21-13-7-4-3-5-8-13/h3-5,7-8,14-16H,2,6,9-12H2,1H3/t14-,15-,16+/m0/s1
InChIKeyLAMJEVAAHSYUPM-HRCADAONSA-N
MW352.34 g/mol
LogP1.85
Rot. Bonds4

About ethyl (7R,8R,8aS)-8-phenylselanyl-1,2,3,5,6,7,8,8a-octahydroindolizine-7-carboxylate

ethyl (7R,8R,8aS)-8-phenylselanyl-1,2,3,5,6,7,8,8a-octahydroindolizine-7-carboxylate (PubChem CID 10926213) has the molecular formula C17H23NO2Se and a molecular weight of 352.34 g/mol. Its IUPAC name is ethyl (7R,8R,8aS)-8-phenylselanyl-1,2,3,5,6,7,8,8a-octahydroindolizine-7-carboxylate.

Molecular Properties

Compound Nameethyl (7R,8R,8aS)-8-phenylselanyl-1,2,3,5,6,7,8,8a-octahydroindolizine-7-carboxylate
PubChem CID10926213
Molecular FormulaC17H23NO2Se
Molecular Weight352.34 g/mol
Exact Mass353.09
IUPAC Nameethyl (7R,8R,8aS)-8-phenylselanyl-1,2,3,5,6,7,8,8a-octahydroindolizine-7-carboxylate
SMILESCCOC(=O)[C@H]1CCN2CCC[C@H]2[C@@H]1[Se]c1ccccc1
InChIInChI=1S/C17H23NO2Se/c1-2-20-17(19)14-10-12-18-11-6-9-15(18)16(14)21-13-7-4-3-5-8-13/h3-5,7-8,14-16H,2,6,9-12H2,1H3/t14-,15-,16+/m0/s1
InChIKeyLAMJEVAAHSYUPM-HRCADAONSA-N
XLogP1.85
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.34
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl (7R,8R,8aS)-8-phenylselanyl-1,2,3,5,6,7,8,8a-octahydroindolizine-7-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

Ethyl 1-cyclopentyl-4-(3-phenylpropyl)piperidine-4-carboxylate
CID 16188540
methyl 2-[(2S,3S,6R)-3-benzyl-6-ethyl-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]acetate
CID 18666793
methyl 2-[(2S,3S,6S)-3-benzyl-6-ethyl-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]acetate
CID 44354353
methyl 5-[(2S,3S)-8-methyl-3-phenyl-8-azabicyclo[3.2.1]octan-2-yl]pentanoate
CID 44354591
methyl 2-[(2S,3S,6S)-3-benzyl-6,8-dimethyl-8-azabicyclo[3.2.1]octan-2-yl]acetate
CID 44354826
(3-Benzyl-6-butyl-8-methyl-8-aza-bicyclo[3.2.1]oct-2-yl)-acetic acid methyl ester
CID 44354891
(3-Benzyl-8-methyl-8-aza-bicyclo[3.2.1]oct-2-yl)-acetic acid methyl ester
CID 44358369
5-(8-Methyl-3-phenyl-8-aza-bicyclo[3.2.1]oct-2-yl)-pentanoic acid methyl ester
CID 44381984
Methyl 2-(3-benzyl-8-methyl-8-azabicyclo[3.2.1]octan-2-yl)acetate;hydrochloride
CID 45262149
(3-Benzyl-6,8-dimethyl-8-aza-bicyclo[3.2.1]oct-2-yl)-acetic acid methyl ester
CID 76317011
Ethyl 4-benzyl-1-(cyclohex-3-en-1-ylmethyl)piperidine-4-carboxylate
CID 16188291
methyl 2-[(2S,3S,6S)-3,6-dibenzyl-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]acetate
CID 44354340

Frequently Asked Questions

What is the IUPAC name of ethyl (7R,8R,8aS)-8-phenylselanyl-1,2,3,5,6,7,8,8a-octahydroindolizine-7-carboxylate?
The IUPAC name of ethyl (7R,8R,8aS)-8-phenylselanyl-1,2,3,5,6,7,8,8a-octahydroindolizine-7-carboxylate (CID 10926213) is ethyl (7R,8R,8aS)-8-phenylselanyl-1,2,3,5,6,7,8,8a-octahydroindolizine-7-carboxylate.
What is the SMILES notation for ethyl (7R,8R,8aS)-8-phenylselanyl-1,2,3,5,6,7,8,8a-octahydroindolizine-7-carboxylate?
The canonical SMILES for ethyl (7R,8R,8aS)-8-phenylselanyl-1,2,3,5,6,7,8,8a-octahydroindolizine-7-carboxylate is CCOC(=O)[C@H]1CCN2CCC[C@H]2[C@@H]1[Se]c1ccccc1.
What is the InChIKey of ethyl (7R,8R,8aS)-8-phenylselanyl-1,2,3,5,6,7,8,8a-octahydroindolizine-7-carboxylate?
The InChIKey is LAMJEVAAHSYUPM-HRCADAONSA-N. The full InChI is InChI=1S/C17H23NO2Se/c1-2-20-17(19)14-10-12-18-11-6-9-15(18)16(14)21-13-7-4-3-5-8-13/h3-5,7-8,14-16H,2,6,9-12H2,1H3/t14-,15-,16+/m0/s1.
What are the key properties of ethyl (7R,8R,8aS)-8-phenylselanyl-1,2,3,5,6,7,8,8a-octahydroindolizine-7-carboxylate?
ethyl (7R,8R,8aS)-8-phenylselanyl-1,2,3,5,6,7,8,8a-octahydroindolizine-7-carboxylate has a molecular weight of 352.34 g/mol, XLogP of 1.85, 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)-8-phenylselanyl-1,2,3,5,6,7,8,8a-octahydroindolizine-7-carboxylate is sourced from PubChem (CID 10926213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).