methyl (2S)-1-[2-[4-(4-thiomorpholin-4-ium-4-ylpiperidin-1-yl)phenyl]ethanoyl]pyrrolidine-2-carboxylate

Systemtic Name: methyl (2S)-1-[2-[4-(4-thiomorpholin-4-ium-4-ylpiperidin-1-yl)phenyl]ethanoyl]pyrrolidine-2-carboxylate Openeye Name: methyl (2S)-1-[2-[4-(4-thiomorpholin-4-ium-4-yl-1-piperidyl)phenyl]acetyl]pyrrolidine-2-carboxylate CAS Name: (2S)-1-[1-oxo-2-[4-[4-(4-thiomorpholin-4-iumyl)-1-piperidinyl]phenyl]ethyl]-2-pyrrolidinecarboxylic acid methyl ester IUPAC Name: methyl (2S)-1-[2-[4-(4-thiomorpholin-4-ium-4-ylpiperidin-1-yl)phenyl]acetyl]pyrrolidine-2-carboxylate Traditional Name: (2S)-1-[2-[4-(4-thiomorpholin-4-ium-4-ylpiperidino)phenyl]acetyl]pyrrolidine-2-carboxylic acid methyl ester Formula: C23H34N3O3S+ MolecularWeight: 432.59936

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1CCCN1C(=O)CC2=CC=C(C=C2)N3CCC(CC3)[NH+]4CCSCC4

Isomeric SMILES

COC(=O)[C@@H]1CCCN1C(=O)CC2=CC=C(C=C2)N3CCC(CC3)[NH+]4CCSCC4

InChI

InChI=1S/C23H33N3O3S/c1-29-23(28)21-3-2-10-26(21)22(27)17-18-4-6-19(7-5-18)24-11-8-20(9-12-24)25-13-15-30-16-14-25/h4-7,20-21H,2-3,8-17H2,1H3/p+1/t21-/m0/s1