1-[1,3-benzodioxol-5-yl-(5-bromanylthiophen-2-yl)methyl]piperidine-3-carboxylic acid

Systemtic Name: 1-[1,3-benzodioxol-5-yl-(5-bromanylthiophen-2-yl)methyl]piperidine-3-carboxylic acid Openeye Name: 1-[1,3-benzodioxol-5-yl-(5-bromo-2-thienyl)methyl]piperidine-3-carboxylic acid CAS Name: 1-[1,3-benzodioxol-5-yl-(5-bromo-2-thiophenyl)methyl]-3-piperidinecarboxylic acid IUPAC Name: 1-[1,3-benzodioxol-5-yl-(5-bromothiophen-2-yl)methyl]piperidine-3-carboxylic acid Traditional Name: 1-[1,3-benzodioxol-5-yl-(5-bromo-2-thienyl)methyl]nipecotic acid Formula: C18H18BrNO4S MolecularWeight: 424.30882

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Descriptors Computed from Structure

Canonical SMILES:

C1CC(CN(C1)C(C2=CC3=C(C=C2)OCO3)C4=CC=C(S4)Br)C(=O)O

Isomeric SMILES

C1CC(CN(C1)C(C2=CC3=C(C=C2)OCO3)C4=CC=C(S4)Br)C(=O)O

InChI

InChI=1S/C18H18BrNO4S/c19-16-6-5-15(25-16)17(20-7-1-2-12(9-20)18(21)22)11-3-4-13-14(8-11)24-10-23-13/h3-6,8,12,17H,1-2,7,9-10H2,(H,21,22)