[2-oxidanylidene-2-[[(2S)-2-phenylpropyl]amino]ethyl] 3-nitro-4-pyrrolidin-1-yl-benzoate

Systemtic Name: [2-oxidanylidene-2-[[(2S)-2-phenylpropyl]amino]ethyl] 3-nitro-4-pyrrolidin-1-yl-benzoate Openeye Name: [2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 3-nitro-4-pyrrolidin-1-yl-benzoate CAS Name: 3-nitro-4-(1-pyrrolidinyl)benzoic acid [2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] ester IUPAC Name: [2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate Traditional Name: 3-nitro-4-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=CC(=C(C=C1)N2CCCC2)[N+](=O)[O-])C3=CC=CC=C3

Isomeric SMILES

C[C@H](CNC(=O)COC(=O)C1=CC(=C(C=C1)N2CCCC2)[N+](=O)[O-])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)18-9-10-19(20(13-18)25(28)29)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