methyl (2S,4S)-4-[(3-chlorophenyl)carbonylamino]-1-(1-phenethylpiperidin-1-ium-4-yl)pyrrolidin-1-ium-2-carboxylate

Systemtic Name: methyl (2S,4S)-4-[(3-chlorophenyl)carbonylamino]-1-(1-phenethylpiperidin-1-ium-4-yl)pyrrolidin-1-ium-2-carboxylate Openeye Name: methyl (2S,4S)-4-[(3-chlorobenzoyl)amino]-1-(1-phenethylpiperidin-1-ium-4-yl)pyrrolidin-1-ium-2-carboxylate CAS Name: (2S,4S)-4-[[(3-chlorophenyl)-oxomethyl]amino]-1-(1-phenethyl-4-piperidin-1-iumyl)-2-pyrrolidin-1-iumcarboxylic acid methyl ester IUPAC Name: methyl (2S,4S)-4-[(3-chlorobenzoyl)amino]-1-(1-phenethylpiperidin-1-ium-4-yl)pyrrolidin-1-ium-2-carboxylate Traditional Name: (2S,4S)-4-[(3-chlorobenzoyl)amino]-1-(1-phenethylpiperidin-1-ium-4-yl)pyrrolidin-1-ium-2-carboxylic acid methyl ester Formula: C26H34ClN3O3+2 MolecularWeight: 472.01946

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1CC(C[NH+]1C2CC[NH+](CC2)CCC3=CC=CC=C3)NC(=O)C4=CC(=CC=C4)Cl

Isomeric SMILES

COC(=O)[C@@H]1C[C@@H](C[NH+]1C2CC[NH+](CC2)CCC3=CC=CC=C3)NC(=O)C4=CC(=CC=C4)Cl

InChI

InChI=1S/C26H32ClN3O3/c1-33-26(32)24-17-22(28-25(31)20-8-5-9-21(27)16-20)18-30(24)23-11-14-29(15-12-23)13-10-19-6-3-2-4-7-19/h2-9,16,22-24H,10-15,17-18H2,1H3,(H,28,31)/p+2/t22-,24-/m0/s1