ethyl 4-[(3S)-1-(2-ethanoylphenyl)carbonylpiperidin-3-yl]piperazin-4-ium-1-carboxylate

Systemtic Name: ethyl 4-[(3S)-1-(2-ethanoylphenyl)carbonylpiperidin-3-yl]piperazin-4-ium-1-carboxylate Openeye Name: ethyl 4-[(3S)-1-(2-acetylbenzoyl)-3-piperidyl]piperazin-4-ium-1-carboxylate CAS Name: 4-[(3S)-1-[(2-acetylphenyl)-oxomethyl]-3-piperidinyl]-1-piperazin-4-iumcarboxylic acid ethyl ester IUPAC Name: ethyl 4-[(3S)-1-(2-acetylbenzoyl)piperidin-3-yl]piperazin-4-ium-1-carboxylate Traditional Name: 4-[(3S)-1-(2-acetylbenzoyl)-3-piperidyl]piperazin-4-ium-1-carboxylic acid ethyl ester Formula: C21H30N3O4+ MolecularWeight: 388.4806

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)N1CC[NH+](CC1)C2CCCN(C2)C(=O)C3=CC=CC=C3C(=O)C

Isomeric SMILES

CCOC(=O)N1CC[NH+](CC1)[C@H]2CCCN(C2)C(=O)C3=CC=CC=C3C(=O)C

InChI

InChI=1S/C21H29N3O4/c1-3-28-21(27)23-13-11-22(12-14-23)17-7-6-10-24(15-17)20(26)19-9-5-4-8-18(19)16(2)25/h4-5,8-9,17H,3,6-7,10-15H2,1-2H3/p+1/t17-/m0/s1