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

Systemtic Name: 1,3-benzodioxol-5-ylmethyl 4-[(3S)-3-methylpiperidin-1-yl]-3-nitro-benzoate Openeye Name: 1,3-benzodioxol-5-ylmethyl 4-[(3S)-3-methyl-1-piperidyl]-3-nitro-benzoate CAS Name: 4-[(3S)-3-methyl-1-piperidinyl]-3-nitrobenzoic acid 1,3-benzodioxol-5-ylmethyl ester IUPAC Name: 1,3-benzodioxol-5-ylmethyl 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate Traditional Name: 4-[(3S)-3-methylpiperidino]-3-nitro-benzoic acid piperonyl ester Formula: C21H22N2O6 MolecularWeight: 398.40918

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCCN(C1)C2=C(C=C(C=C2)C(=O)OCC3=CC4=C(C=C3)OCO4)[N+](=O)[O-]

Isomeric SMILES

C[C@H]1CCCN(C1)C2=C(C=C(C=C2)C(=O)OCC3=CC4=C(C=C3)OCO4)[N+](=O)[O-]

InChI

InChI=1S/C21H22N2O6/c1-14-3-2-8-22(11-14)17-6-5-16(10-18(17)23(25)26)21(24)27-12-15-4-7-19-20(9-15)29-13-28-19/h4-7,9-10,14H,2-3,8,11-13H2,1H3/t14-/m0/s1