ethyl (2S)-2-(4-chlorophenyl)-2-[4-(prop-2-enylcarbamoyl)piperazin-1-ium-1-yl]ethanoate

Systemtic Name: ethyl (2S)-2-(4-chlorophenyl)-2-[4-(prop-2-enylcarbamoyl)piperazin-1-ium-1-yl]ethanoate Openeye Name: ethyl (2S)-2-[4-(allylcarbamoyl)piperazin-1-ium-1-yl]-2-(4-chlorophenyl)acetate CAS Name: (2S)-2-(4-chlorophenyl)-2-[4-[oxo-(prop-2-enylamino)methyl]-1-piperazin-1-iumyl]acetic acid ethyl ester IUPAC Name: ethyl (2S)-2-(4-chlorophenyl)-2-[4-(prop-2-enylcarbamoyl)piperazin-1-ium-1-yl]acetate Traditional Name: (2S)-2-[4-(allylcarbamoyl)piperazin-1-ium-1-yl]-2-(4-chlorophenyl)acetic acid ethyl ester Formula: C18H25ClN3O3+ MolecularWeight: 366.8624

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C(C1=CC=C(C=C1)Cl)[NH+]2CCN(CC2)C(=O)NCC=C

Isomeric SMILES

CCOC(=O)[C@H](C1=CC=C(C=C1)Cl)[NH+]2CCN(CC2)C(=O)NCC=C

InChI

InChI=1S/C18H24ClN3O3/c1-3-9-20-18(24)22-12-10-21(11-13-22)16(17(23)25-4-2)14-5-7-15(19)8-6-14/h3,5-8,16H,1,4,9-13H2,2H3,(H,20,24)/p+1/t16-/m0/s1