ethyl 2-(4-benzylsulfanylpiperidin-1-yl)-6-azaspiro[3.4]octane-6-carboxylate

C22H32N2O2S — CID 126511819

IUPACethyl 2-(4-benzylsulfanylpiperidin-1-yl)-6-azaspiro[3.4]octane-6-carboxylate
SMILESCCOC(=O)N1CCC2(CC(N3CCC(SCc4ccccc4)CC3)C2)C1
InChIInChI=1S/C22H32N2O2S/c1-2-26-21(25)24-13-10-22(17-24)14-19(15-22)23-11-8-20(9-12-23)27-16-18-6-4-3-5-7-18/h3-7,19-20H,2,8-17H2,1H3
InChIKeyRABIONYOXRBOCJ-UHFFFAOYSA-N
MW388.58 g/mol
LogP4.40
Rot. Bonds5

About ethyl 2-(4-benzylsulfanylpiperidin-1-yl)-6-azaspiro[3.4]octane-6-carboxylate

ethyl 2-(4-benzylsulfanylpiperidin-1-yl)-6-azaspiro[3.4]octane-6-carboxylate (PubChem CID 126511819) has the molecular formula C22H32N2O2S and a molecular weight of 388.58 g/mol. Its IUPAC name is ethyl 2-(4-benzylsulfanylpiperidin-1-yl)-6-azaspiro[3.4]octane-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-benzylsulfanylpiperidin-1-yl)-6-azaspiro[3.4]octane-6-carboxylate
PubChem CID126511819
Molecular FormulaC22H32N2O2S
Molecular Weight388.58 g/mol
Exact Mass388.22
IUPAC Nameethyl 2-(4-benzylsulfanylpiperidin-1-yl)-6-azaspiro[3.4]octane-6-carboxylate
SMILESCCOC(=O)N1CCC2(CC(N3CCC(SCc4ccccc4)CC3)C2)C1
InChIInChI=1S/C22H32N2O2S/c1-2-26-21(25)24-13-10-22(17-24)14-19(15-22)23-11-8-20(9-12-23)27-16-18-6-4-3-5-7-18/h3-7,19-20H,2,8-17H2,1H3
InChIKeyRABIONYOXRBOCJ-UHFFFAOYSA-N
XLogP4.40
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.58
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(4-benzyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)-6-azaspiro[3.4]octane-6-carboxylate
CID 122539524
ethyl 2-(4-benzyl-2-hydroxy-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)-6-azaspiro[3.4]octane-6-carboxylate
CID 155307631
ethyl 2-(4-ethanimidoylpiperidin-1-yl)-6-azaspiro[3.4]octane-6-carboxylate
CID 146626107
ethyl 2-[4-(3-hydroxy-2-pyridinyl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 118294937
ethyl 2-(4-butanoylpiperidin-1-yl)-6-azaspiro[3.4]octane-6-carboxylate
CID 140909628
ethyl 2-[4-(3-azabicyclo[3.1.0]hexan-3-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 118295160
ethyl 2-[4-[methyl-(1-methylcyclobutyl)amino]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 155420170
ethyl 2-[4-(2-methyl-6-oxocyclohexa-1,3-dien-1-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 148940983
ethyl 2-[4-(1,3-thiazol-4-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 118295215
ethyl 2-[4-(1,5-dimethylimidazol-2-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 118295196
ethyl 2-[4-(3,3-difluoropiperidin-1-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 118303202
(1S,5S)-3-(6-ethoxycarbonyl-6-azaspiro[3.4]octan-2-yl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 137361864

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-benzylsulfanylpiperidin-1-yl)-6-azaspiro[3.4]octane-6-carboxylate?
The IUPAC name of ethyl 2-(4-benzylsulfanylpiperidin-1-yl)-6-azaspiro[3.4]octane-6-carboxylate (CID 126511819) is ethyl 2-(4-benzylsulfanylpiperidin-1-yl)-6-azaspiro[3.4]octane-6-carboxylate.
What is the SMILES notation for ethyl 2-(4-benzylsulfanylpiperidin-1-yl)-6-azaspiro[3.4]octane-6-carboxylate?
The canonical SMILES for ethyl 2-(4-benzylsulfanylpiperidin-1-yl)-6-azaspiro[3.4]octane-6-carboxylate is CCOC(=O)N1CCC2(CC(N3CCC(SCc4ccccc4)CC3)C2)C1.
What is the InChIKey of ethyl 2-(4-benzylsulfanylpiperidin-1-yl)-6-azaspiro[3.4]octane-6-carboxylate?
The InChIKey is RABIONYOXRBOCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O2S/c1-2-26-21(25)24-13-10-22(17-24)14-19(15-22)23-11-8-20(9-12-23)27-16-18-6-4-3-5-7-18/h3-7,19-20H,2,8-17H2,1H3.
What are the key properties of ethyl 2-(4-benzylsulfanylpiperidin-1-yl)-6-azaspiro[3.4]octane-6-carboxylate?
ethyl 2-(4-benzylsulfanylpiperidin-1-yl)-6-azaspiro[3.4]octane-6-carboxylate has a molecular weight of 388.58 g/mol, XLogP of 4.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-benzylsulfanylpiperidin-1-yl)-6-azaspiro[3.4]octane-6-carboxylate is sourced from PubChem (CID 126511819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).