methyl (2S,4S,5R)-4-(azepan-1-ylcarbonyl)-1,2-dimethyl-5-(2-methylphenyl)pyrrolidin-1-ium-2-carboxylate

Systemtic Name: methyl (2S,4S,5R)-4-(azepan-1-ylcarbonyl)-1,2-dimethyl-5-(2-methylphenyl)pyrrolidin-1-ium-2-carboxylate Openeye Name: methyl (2S,4S,5R)-4-(azepane-1-carbonyl)-1,2-dimethyl-5-(o-tolyl)pyrrolidin-1-ium-2-carboxylate CAS Name: (2S,4S,5R)-4-[1-azepanyl(oxo)methyl]-1,2-dimethyl-5-(2-methylphenyl)-2-pyrrolidin-1-iumcarboxylic acid methyl ester IUPAC Name: methyl (2S,4S,5R)-4-(azepane-1-carbonyl)-1,2-dimethyl-5-(2-methylphenyl)pyrrolidin-1-ium-2-carboxylate Traditional Name: (2S,4S,5R)-4-(azepane-1-carbonyl)-1,2-dimethyl-5-(o-tolyl)pyrrolidin-1-ium-2-carboxylic acid methyl ester Formula: C22H33N2O3+ MolecularWeight: 373.50902

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1C2C(CC([NH+]2C)(C)C(=O)OC)C(=O)N3CCCCCC3

Isomeric SMILES

CC1=CC=CC=C1[C@H]2[C@H](C[C@@]([NH+]2C)(C)C(=O)OC)C(=O)N3CCCCCC3

InChI

InChI=1S/C22H32N2O3/c1-16-11-7-8-12-17(16)19-18(15-22(2,23(19)3)21(26)27-4)20(25)24-13-9-5-6-10-14-24/h7-8,11-12,18-19H,5-6,9-10,13-15H2,1-4H3/p+1/t18-,19-,22-/m0/s1