ethyl 4-[(3S)-1-(2-oxidanylidene-4-phenyl-butanoyl)piperidin-3-yl]piperazin-4-ium-1-carboxylate

Systemtic Name: ethyl 4-[(3S)-1-(2-oxidanylidene-4-phenyl-butanoyl)piperidin-3-yl]piperazin-4-ium-1-carboxylate Openeye Name: ethyl 4-[(3S)-1-(2-oxo-4-phenyl-butanoyl)-3-piperidyl]piperazin-4-ium-1-carboxylate CAS Name: 4-[(3S)-1-(1,2-dioxo-4-phenylbutyl)-3-piperidinyl]-1-piperazin-4-iumcarboxylic acid ethyl ester IUPAC Name: ethyl 4-[(3S)-1-(2-oxo-4-phenylbutanoyl)piperidin-3-yl]piperazin-4-ium-1-carboxylate Traditional Name: 4-[(3S)-1-(2-keto-4-phenyl-butanoyl)-3-piperidyl]piperazin-4-ium-1-carboxylic acid ethyl ester Formula: C22H32N3O4+ MolecularWeight: 402.50718

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)N1CC[NH+](CC1)C2CCCN(C2)C(=O)C(=O)CCC3=CC=CC=C3

Isomeric SMILES

CCOC(=O)N1CC[NH+](CC1)[C@H]2CCCN(C2)C(=O)C(=O)CCC3=CC=CC=C3

InChI

InChI=1S/C22H31N3O4/c1-2-29-22(28)24-15-13-23(14-16-24)19-9-6-12-25(17-19)21(27)20(26)11-10-18-7-4-3-5-8-18/h3-5,7-8,19H,2,6,9-17H2,1H3/p+1/t19-/m0/s1