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

Systemtic Name: [2-[[(2S)-5-methylhexan-2-yl]amino]-2-oxidanylidene-ethyl] 5-nitro-2-pyrrolidin-1-yl-benzoate Openeye Name: [2-[[(1S)-1,4-dimethylpentyl]amino]-2-oxo-ethyl] 5-nitro-2-pyrrolidin-1-yl-benzoate CAS Name: 5-nitro-2-(1-pyrrolidinyl)benzoic acid [2-[[(2S)-5-methylhexan-2-yl]amino]-2-oxoethyl] ester IUPAC Name: [2-[[(2S)-5-methylhexan-2-yl]amino]-2-oxoethyl] 5-nitro-2-pyrrolidin-1-ylbenzoate Traditional Name: 5-nitro-2-pyrrolidino-benzoic acid [2-[[(1S)-1,4-dimethylpentyl]amino]-2-keto-ethyl] ester Formula: C20H29N3O5 MolecularWeight: 391.46136

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CCC(C)NC(=O)COC(=O)C1=C(C=CC(=C1)[N+](=O)[O-])N2CCCC2

Isomeric SMILES

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

InChI

InChI=1S/C20H29N3O5/c1-14(2)6-7-15(3)21-19(24)13-28-20(25)17-12-16(23(26)27)8-9-18(17)22-10-4-5-11-22/h8-9,12,14-15H,4-7,10-11,13H2,1-3H3,(H,21,24)/t15-/m0/s1