[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxidanylidene-ethyl] 3-nitro-4-piperidin-1-yl-benzoate

Systemtic Name: [2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxidanylidene-ethyl] 3-nitro-4-piperidin-1-yl-benzoate Openeye Name: [2-[(3R,5R)-3,5-dimethyl-1-piperidyl]-2-oxo-ethyl] 3-nitro-4-(1-piperidyl)benzoate CAS Name: 3-nitro-4-(1-piperidinyl)benzoic acid [2-[(3R,5R)-3,5-dimethyl-1-piperidinyl]-2-oxoethyl] ester IUPAC Name: [2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 3-nitro-4-piperidin-1-ylbenzoate Traditional Name: 3-nitro-4-piperidino-benzoic acid [2-[(3R,5R)-3,5-dimethylpiperidino]-2-keto-ethyl] ester Formula: C21H29N3O5 MolecularWeight: 403.47206

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Descriptors Computed from Structure

Canonical SMILES:

CC1CC(CN(C1)C(=O)COC(=O)C2=CC(=C(C=C2)N3CCCCC3)[N+](=O)[O-])C

Isomeric SMILES

C[C@@H]1C[C@H](CN(C1)C(=O)COC(=O)C2=CC(=C(C=C2)N3CCCCC3)[N+](=O)[O-])C

InChI

InChI=1S/C21H29N3O5/c1-15-10-16(2)13-23(12-15)20(25)14-29-21(26)17-6-7-18(19(11-17)24(27)28)22-8-4-3-5-9-22/h6-7,11,15-16H,3-5,8-10,12-14H2,1-2H3/t15-,16-/m1/s1