[2-oxidanylidene-1-[(4-phenoxyphenyl)methyl]pyrrolidin-1-ium-1-yl] 2-sulfanylpropanoate

Systemtic Name: [2-oxidanylidene-1-[(4-phenoxyphenyl)methyl]pyrrolidin-1-ium-1-yl] 2-sulfanylpropanoate Openeye Name: [2-oxo-1-[(4-phenoxyphenyl)methyl]pyrrolidin-1-ium-1-yl] 2-sulfanylpropanoate CAS Name: 2-mercaptopropanoic acid [2-oxo-1-[(4-phenoxyphenyl)methyl]-1-pyrrolidin-1-iumyl] ester IUPAC Name: [2-oxo-1-[(4-phenoxyphenyl)methyl]pyrrolidin-1-ium-1-yl] 2-sulfanylpropanoate Traditional Name: 2-mercaptopropionic acid [2-keto-1-(4-phenoxybenzyl)pyrrolidin-1-ium-1-yl] ester Formula: C20H22NO4S+ MolecularWeight: 372.45798

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)O[N+]1(CCCC1=O)CC2=CC=C(C=C2)OC3=CC=CC=C3)S

Isomeric SMILES

CC(C(=O)O[N+]1(CCCC1=O)CC2=CC=C(C=C2)OC3=CC=CC=C3)S

InChI

InChI=1S/C20H21NO4S/c1-15(26)20(23)25-21(13-5-8-19(21)22)14-16-9-11-18(12-10-16)24-17-6-3-2-4-7-17/h2-4,6-7,9-12,15H,5,8,13-14H2,1H3/p+1