(2,5-dimethylphenyl)methyl 4-[(3R)-3-methylpiperidin-1-yl]-3-nitro-benzoate

Systemtic Name: (2,5-dimethylphenyl)methyl 4-[(3R)-3-methylpiperidin-1-yl]-3-nitro-benzoate Openeye Name: (2,5-dimethylphenyl)methyl 4-[(3R)-3-methyl-1-piperidyl]-3-nitro-benzoate CAS Name: 4-[(3R)-3-methyl-1-piperidinyl]-3-nitrobenzoic acid (2,5-dimethylphenyl)methyl ester IUPAC Name: (2,5-dimethylphenyl)methyl 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate Traditional Name: 4-[(3R)-3-methylpiperidino]-3-nitro-benzoic acid (2,5-dimethylbenzyl) ester Formula: C22H26N2O4 MolecularWeight: 382.45284

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCCN(C1)C2=C(C=C(C=C2)C(=O)OCC3=C(C=CC(=C3)C)C)[N+](=O)[O-]

Isomeric SMILES

C[C@@H]1CCCN(C1)C2=C(C=C(C=C2)C(=O)OCC3=C(C=CC(=C3)C)C)[N+](=O)[O-]

InChI

InChI=1S/C22H26N2O4/c1-15-6-7-17(3)19(11-15)14-28-22(25)18-8-9-20(21(12-18)24(26)27)23-10-4-5-16(2)13-23/h6-9,11-12,16H,4-5,10,13-14H2,1-3H3/t16-/m1/s1