[2-oxidanylidene-2-[[(2S)-2-phenylpropyl]amino]ethyl] 5-nitro-2-pyrrolidin-1-yl-benzoate

Systemtic Name: [2-oxidanylidene-2-[[(2S)-2-phenylpropyl]amino]ethyl] 5-nitro-2-pyrrolidin-1-yl-benzoate Openeye Name: [2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 5-nitro-2-pyrrolidin-1-yl-benzoate CAS Name: 5-nitro-2-(1-pyrrolidinyl)benzoic acid [2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] ester IUPAC Name: [2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate Traditional Name: 5-nitro-2-pyrrolidino-benzoic acid [2-keto-2-[[(2S)-2-phenylpropyl]amino]ethyl] ester Formula: C22H25N3O5 MolecularWeight: 411.451

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Descriptors Computed from Structure

Canonical SMILES:

CC(CNC(=O)COC(=O)C1=C(C=CC(=C1)[N+](=O)[O-])N2CCCC2)C3=CC=CC=C3

Isomeric SMILES

C[C@H](CNC(=O)COC(=O)C1=C(C=CC(=C1)[N+](=O)[O-])N2CCCC2)C3=CC=CC=C3

InChI

InChI=1S/C22H25N3O5/c1-16(17-7-3-2-4-8-17)14-23-21(26)15-30-22(27)19-13-18(25(28)29)9-10-20(19)24-11-5-6-12-24/h2-4,7-10,13,16H,5-6,11-12,14-15H2,1H3,(H,23,26)/t16-/m1/s1