ethyl 1-[(2S)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]propanoyl]piperidine-4-carboxylate

Systemtic Name: ethyl 1-[(2S)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]propanoyl]piperidine-4-carboxylate Openeye Name: ethyl 1-[(2S)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]propanoyl]piperidine-4-carboxylate CAS Name: 1-[(2S)-2-[4-(4-nitrophenyl)-1-piperazin-1-iumyl]-1-oxopropyl]-4-piperidinecarboxylic acid ethyl ester IUPAC Name: ethyl 1-[(2S)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]propanoyl]piperidine-4-carboxylate Traditional Name: 1-[(2S)-2-[4-(4-nitrophenyl)piperazin-1-ium-1-yl]propanoyl]isonipecotic acid ethyl ester Formula: C21H31N4O5+ MolecularWeight: 419.49464

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1CCN(CC1)C(=O)C(C)[NH+]2CCN(CC2)C3=CC=C(C=C3)[N+](=O)[O-]

Isomeric SMILES

CCOC(=O)C1CCN(CC1)C(=O)[C@H](C)[NH+]2CCN(CC2)C3=CC=C(C=C3)[N+](=O)[O-]

InChI

InChI=1S/C21H30N4O5/c1-3-30-21(27)17-8-10-24(11-9-17)20(26)16(2)22-12-14-23(15-13-22)18-4-6-19(7-5-18)25(28)29/h4-7,16-17H,3,8-15H2,1-2H3/p+1/t16-/m0/s1