[4-[(4-but-2-ynoxyphenyl)sulfanylmethyl]-4-ethoxycarbonyl-piperidin-1-yl]-methyl-borinic acid

Systemtic Name: [4-[(4-but-2-ynoxyphenyl)sulfanylmethyl]-4-ethoxycarbonyl-piperidin-1-yl]-methyl-borinic acid Openeye Name: [4-[(4-but-2-ynoxyphenyl)sulfanylmethyl]-4-ethoxycarbonyl-1-piperidyl]-methyl-borinic acid CAS Name: [4-[[(4-but-2-ynoxyphenyl)thio]methyl]-4-ethoxycarbonyl-1-piperidinyl]-methylborinic acid IUPAC Name: [4-[(4-but-2-ynoxyphenyl)sulfanylmethyl]-4-ethoxycarbonylpiperidin-1-yl]-methylborinic acid Traditional Name: [4-[[(4-but-2-ynoxyphenyl)thio]methyl]-4-carbethoxy-piperidino]-methyl-borinic acid Formula: C20H28BNO4S MolecularWeight: 389.31662

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Descriptors Computed from Structure

Canonical SMILES:

B(C)(N1CCC(CC1)(CSC2=CC=C(C=C2)OCC#CC)C(=O)OCC)O

Isomeric SMILES

B(C)(N1CCC(CC1)(CSC2=CC=C(C=C2)OCC#CC)C(=O)OCC)O

InChI

InChI=1S/C20H28BNO4S/c1-4-6-15-26-17-7-9-18(10-8-17)27-16-20(19(23)25-5-2)11-13-22(14-12-20)21(3)24/h7-10,24H,5,11-16H2,1-3H3