methyl (4S)-3-[1-(6-ethoxycarbonyl-6-azaspiro[3.4]octan-2-yl)piperidin-4-yl]-1,3-thiazolidine-4-carboxylate

C20H33N3O4S — CID 118295219

IUPACmethyl (4S)-3-[1-(6-ethoxycarbonyl-6-azaspiro[3.4]octan-2-yl)piperidin-4-yl]-1,3-thiazolidine-4-carboxylate
SMILESCCOC(=O)N1CCC2(CC(N3CCC(N4CSC[C@@H]4C(=O)OC)CC3)C2)C1
InChIInChI=1S/C20H33N3O4S/c1-3-27-19(25)22-9-6-20(13-22)10-16(11-20)21-7-4-15(5-8-21)23-14-28-12-17(23)18(24)26-2/h15-17H,3-14H2,1-2H3/t16?,17-,20?/m1/s1
InChIKeyZWUQZRPXOBVVMM-OHTSDLOESA-N
MW411.57 g/mol
LogP2.01
Rot. Bonds4

About methyl (4S)-3-[1-(6-ethoxycarbonyl-6-azaspiro[3.4]octan-2-yl)piperidin-4-yl]-1,3-thiazolidine-4-carboxylate

methyl (4S)-3-[1-(6-ethoxycarbonyl-6-azaspiro[3.4]octan-2-yl)piperidin-4-yl]-1,3-thiazolidine-4-carboxylate (PubChem CID 118295219) has the molecular formula C20H33N3O4S and a molecular weight of 411.57 g/mol. Its IUPAC name is methyl (4S)-3-[1-(6-ethoxycarbonyl-6-azaspiro[3.4]octan-2-yl)piperidin-4-yl]-1,3-thiazolidine-4-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-3-[1-(6-ethoxycarbonyl-6-azaspiro[3.4]octan-2-yl)piperidin-4-yl]-1,3-thiazolidine-4-carboxylate
PubChem CID118295219
Molecular FormulaC20H33N3O4S
Molecular Weight411.57 g/mol
Exact Mass411.22
IUPAC Namemethyl (4S)-3-[1-(6-ethoxycarbonyl-6-azaspiro[3.4]octan-2-yl)piperidin-4-yl]-1,3-thiazolidine-4-carboxylate
SMILESCCOC(=O)N1CCC2(CC(N3CCC(N4CSC[C@@H]4C(=O)OC)CC3)C2)C1
InChIInChI=1S/C20H33N3O4S/c1-3-27-19(25)22-9-6-20(13-22)10-16(11-20)21-7-4-15(5-8-21)23-14-28-12-17(23)18(24)26-2/h15-17H,3-14H2,1-2H3/t16?,17-,20?/m1/s1
InChIKeyZWUQZRPXOBVVMM-OHTSDLOESA-N
XLogP2.01
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.57
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl (4S)-3-[1-(6-ethoxycarbonyl-6-azaspiro[3.4]octan-2-yl)piperidin-4-yl]-1,3-thiazolidine-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[4-[(2R)-2-methoxycarbonylpiperidin-1-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 118303205
ethyl 2-[4-(3-azabicyclo[3.1.0]hexan-3-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 118295160
2-[4-[(2R)-2-methoxycarbonylpyrrolidin-1-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylic acid
CID 135144938
ethyl 2-[4-(2-methylbutan-2-ylcarbamoyl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 73437705
ethyl 2-(4-butanoylpiperidin-1-yl)-6-azaspiro[3.4]octane-6-carboxylate
CID 140909628
ethyl 2-[4-(3,3-difluoropiperidin-1-yl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 118303202
ethyl 2-(4-ethanimidoylpiperidin-1-yl)-6-azaspiro[3.4]octane-6-carboxylate
CID 146626107
ethyl 2-[4-(cyclobutylmethylcarbamoyl)piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 73437708
ethyl 2-[4-[methyl-(1-methylcyclobutyl)amino]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 155420170
ethyl 2-[4-[acetyl-[(1-methoxycyclobutyl)methyl]amino]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 126511736
ethyl 2-[4-[(4R)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 118295134
ethyl 2-[4-[acetyl-(2-fluoro-2-methylpropyl)amino]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
CID 126511707

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-3-[1-(6-ethoxycarbonyl-6-azaspiro[3.4]octan-2-yl)piperidin-4-yl]-1,3-thiazolidine-4-carboxylate?
The IUPAC name of methyl (4S)-3-[1-(6-ethoxycarbonyl-6-azaspiro[3.4]octan-2-yl)piperidin-4-yl]-1,3-thiazolidine-4-carboxylate (CID 118295219) is methyl (4S)-3-[1-(6-ethoxycarbonyl-6-azaspiro[3.4]octan-2-yl)piperidin-4-yl]-1,3-thiazolidine-4-carboxylate.
What is the SMILES notation for methyl (4S)-3-[1-(6-ethoxycarbonyl-6-azaspiro[3.4]octan-2-yl)piperidin-4-yl]-1,3-thiazolidine-4-carboxylate?
The canonical SMILES for methyl (4S)-3-[1-(6-ethoxycarbonyl-6-azaspiro[3.4]octan-2-yl)piperidin-4-yl]-1,3-thiazolidine-4-carboxylate is CCOC(=O)N1CCC2(CC(N3CCC(N4CSC[C@@H]4C(=O)OC)CC3)C2)C1.
What is the InChIKey of methyl (4S)-3-[1-(6-ethoxycarbonyl-6-azaspiro[3.4]octan-2-yl)piperidin-4-yl]-1,3-thiazolidine-4-carboxylate?
The InChIKey is ZWUQZRPXOBVVMM-OHTSDLOESA-N. The full InChI is InChI=1S/C20H33N3O4S/c1-3-27-19(25)22-9-6-20(13-22)10-16(11-20)21-7-4-15(5-8-21)23-14-28-12-17(23)18(24)26-2/h15-17H,3-14H2,1-2H3/t16?,17-,20?/m1/s1.
What are the key properties of methyl (4S)-3-[1-(6-ethoxycarbonyl-6-azaspiro[3.4]octan-2-yl)piperidin-4-yl]-1,3-thiazolidine-4-carboxylate?
methyl (4S)-3-[1-(6-ethoxycarbonyl-6-azaspiro[3.4]octan-2-yl)piperidin-4-yl]-1,3-thiazolidine-4-carboxylate has a molecular weight of 411.57 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-3-[1-(6-ethoxycarbonyl-6-azaspiro[3.4]octan-2-yl)piperidin-4-yl]-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 118295219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).