methyl (2S,4S)-4-[4-(2-phenylpropan-2-yl)phenoxy]pyrrolidin-1-ium-2-carboxylate

Systemtic Name: methyl (2S,4S)-4-[4-(2-phenylpropan-2-yl)phenoxy]pyrrolidin-1-ium-2-carboxylate Openeye Name: methyl (2S,4S)-4-[4-(1-methyl-1-phenyl-ethyl)phenoxy]pyrrolidin-1-ium-2-carboxylate CAS Name: (2S,4S)-4-[4-(2-phenylpropan-2-yl)phenoxy]-2-pyrrolidin-1-iumcarboxylic acid methyl ester IUPAC Name: methyl (2S,4S)-4-[4-(2-phenylpropan-2-yl)phenoxy]pyrrolidin-1-ium-2-carboxylate Traditional Name: (2S,4S)-4-(4-cumylphenoxy)pyrrolidin-1-ium-2-carboxylic acid methyl ester Formula: C21H26NO3+ MolecularWeight: 340.43604

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C1=CC=CC=C1)C2=CC=C(C=C2)OC3CC([NH2+]C3)C(=O)OC

Isomeric SMILES

CC(C)(C1=CC=CC=C1)C2=CC=C(C=C2)O[C@H]3C[C@H]([NH2+]C3)C(=O)OC

InChI

InChI=1S/C21H25NO3/c1-21(2,15-7-5-4-6-8-15)16-9-11-17(12-10-16)25-18-13-19(22-14-18)20(23)24-3/h4-12,18-19,22H,13-14H2,1-3H3/p+1/t18-,19-/m0/s1