[(3S)-1-(2-methoxy-2-oxidanylidene-ethyl)-1-methyl-pyrrolidin-1-ium-3-yl] (2S)-2-cyclopentyl-2-oxidanyl-2-phenyl-ethanoate bromide

Systemtic Name: [(3S)-1-(2-methoxy-2-oxidanylidene-ethyl)-1-methyl-pyrrolidin-1-ium-3-yl] (2S)-2-cyclopentyl-2-oxidanyl-2-phenyl-ethanoate bromide Openeye Name: [(3S)-1-(2-methoxy-2-oxo-ethyl)-1-methyl-pyrrolidin-1-ium-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-phenyl-acetate bromide CAS Name: (2S)-2-cyclopentyl-2-hydroxy-2-phenylacetic acid [(3S)-1-(2-methoxy-2-oxoethyl)-1-methyl-3-pyrrolidin-1-iumyl] ester bromide IUPAC Name: [(3S)-1-(2-methoxy-2-oxoethyl)-1-methylpyrrolidin-1-ium-3-yl] (2S)-2-cyclopentyl-2-hydroxy-2-phenylacetate bromide Traditional Name: (2S)-2-cyclopentyl-2-hydroxy-2-phenyl-acetic acid [(3S)-1-(2-keto-2-methoxy-ethyl)-1-methyl-pyrrolidin-1-ium-3-yl] ester bromide Formula: C21H30BrNO5 MolecularWeight: 456.3706

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Descriptors Computed from Structure

Canonical SMILES:

C[N+]1(CCC(C1)OC(=O)C(C2CCCC2)(C3=CC=CC=C3)O)CC(=O)OC.[Br-]

Isomeric SMILES

C[N+]1(CC[C@@H](C1)OC(=O)[C@](C2CCCC2)(C3=CC=CC=C3)O)CC(=O)OC.[Br-]

InChI

InChI=1S/C21H30NO5.BrH/c1-22(15-19(23)26-2)13-12-18(14-22)27-20(24)21(25,17-10-6-7-11-17)16-8-4-3-5-9-16;/h3-5,8-9,17-18,25H,6-7,10-15H2,1-2H3;1H/q+1;/p-1/t18-,21+,22?;/m0./s1