[(2S)-1-oxidanylidene-1-[4-(phenylmethyl)piperazin-1-yl]propan-2-yl] 4-chloranyl-3-nitro-benzoate

Systemtic Name: [(2S)-1-oxidanylidene-1-[4-(phenylmethyl)piperazin-1-yl]propan-2-yl] 4-chloranyl-3-nitro-benzoate Openeye Name: [(1S)-2-(4-benzylpiperazin-1-yl)-1-methyl-2-oxo-ethyl] 4-chloro-3-nitro-benzoate CAS Name: 4-chloro-3-nitrobenzoic acid [(2S)-1-oxo-1-[4-(phenylmethyl)-1-piperazinyl]propan-2-yl] ester IUPAC Name: [(2S)-1-(4-benzylpiperazin-1-yl)-1-oxopropan-2-yl] 4-chloro-3-nitrobenzoate Traditional Name: 4-chloro-3-nitro-benzoic acid [(1S)-2-(4-benzylpiperazino)-2-keto-1-methyl-ethyl] ester Formula: C21H22ClN3O5 MolecularWeight: 431.86948

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)N1CCN(CC1)CC2=CC=CC=C2)OC(=O)C3=CC(=C(C=C3)Cl)[N+](=O)[O-]

Isomeric SMILES

C[C@@H](C(=O)N1CCN(CC1)CC2=CC=CC=C2)OC(=O)C3=CC(=C(C=C3)Cl)[N+](=O)[O-]

InChI

InChI=1S/C21H22ClN3O5/c1-15(30-21(27)17-7-8-18(22)19(13-17)25(28)29)20(26)24-11-9-23(10-12-24)14-16-5-3-2-4-6-16/h2-8,13,15H,9-12,14H2,1H3/t15-/m0/s1