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

Systemtic Name: methyl (2S,4S,5R)-4-(azepan-1-ylcarbonyl)-1,2-dimethyl-5-phenyl-pyrrolidin-1-ium-2-carboxylate Openeye Name: methyl (2S,4S,5R)-4-(azepane-1-carbonyl)-1,2-dimethyl-5-phenyl-pyrrolidin-1-ium-2-carboxylate CAS Name: (2S,4S,5R)-4-[1-azepanyl(oxo)methyl]-1,2-dimethyl-5-phenyl-2-pyrrolidin-1-iumcarboxylic acid methyl ester IUPAC Name: methyl (2S,4S,5R)-4-(azepane-1-carbonyl)-1,2-dimethyl-5-phenylpyrrolidin-1-ium-2-carboxylate Traditional Name: (2S,4S,5R)-4-(azepane-1-carbonyl)-1,2-dimethyl-5-phenyl-pyrrolidin-1-ium-2-carboxylic acid methyl ester Formula: C21H31N2O3+ MolecularWeight: 359.48244

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Descriptors Computed from Structure

Canonical SMILES:

CC1(CC(C([NH+]1C)C2=CC=CC=C2)C(=O)N3CCCCCC3)C(=O)OC

Isomeric SMILES

C[C@]1(C[C@@H]([C@@H]([NH+]1C)C2=CC=CC=C2)C(=O)N3CCCCCC3)C(=O)OC

InChI

InChI=1S/C21H30N2O3/c1-21(20(25)26-3)15-17(19(24)23-13-9-4-5-10-14-23)18(22(21)2)16-11-7-6-8-12-16/h6-8,11-12,17-18H,4-5,9-10,13-15H2,1-3H3/p+1/t17-,18-,21-/m0/s1