1,3-benzodioxol-5-yl 4-[(3S)-3-methylpiperidin-1-yl]-3-nitro-benzoate

Systemtic Name: 1,3-benzodioxol-5-yl 4-[(3S)-3-methylpiperidin-1-yl]-3-nitro-benzoate Openeye Name: 1,3-benzodioxol-5-yl 4-[(3S)-3-methyl-1-piperidyl]-3-nitro-benzoate CAS Name: 4-[(3S)-3-methyl-1-piperidinyl]-3-nitrobenzoic acid 1,3-benzodioxol-5-yl ester IUPAC Name: 1,3-benzodioxol-5-yl 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate Traditional Name: 4-[(3S)-3-methylpiperidino]-3-nitro-benzoic acid 1,3-benzodioxol-5-yl ester Formula: C20H20N2O6 MolecularWeight: 384.3826

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCCN(C1)C2=C(C=C(C=C2)C(=O)OC3=CC4=C(C=C3)OCO4)[N+](=O)[O-]

Isomeric SMILES

C[C@H]1CCCN(C1)C2=C(C=C(C=C2)C(=O)OC3=CC4=C(C=C3)OCO4)[N+](=O)[O-]

InChI

InChI=1S/C20H20N2O6/c1-13-3-2-8-21(11-13)16-6-4-14(9-17(16)22(24)25)20(23)28-15-5-7-18-19(10-15)27-12-26-18/h4-7,9-10,13H,2-3,8,11-12H2,1H3/t13-/m0/s1