methyl 2-cyclobutyl-2-isocyanato-7-methylsulfonyl-3-(4-nitrophenyl)heptanoate

Systemtic Name: methyl 2-cyclobutyl-2-isocyanato-7-methylsulfonyl-3-(4-nitrophenyl)heptanoate Openeye Name: methyl 2-cyclobutyl-2-isocyanato-7-methylsulfonyl-3-(4-nitrophenyl)heptanoate CAS Name: 2-cyclobutyl-2-isocyanato-7-methylsulfonyl-3-(4-nitrophenyl)heptanoic acid methyl ester IUPAC Name: methyl 2-cyclobutyl-2-isocyanato-7-methylsulfonyl-3-(4-nitrophenyl)heptanoate Traditional Name: 2-cyclobutyl-2-isocyanato-7-mesyl-3-(4-nitrophenyl)enanthic acid methyl ester Formula: C20H26N2O7S MolecularWeight: 438.49464

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C(C1CCC1)(C(CCCCS(=O)(=O)C)C2=CC=C(C=C2)[N+](=O)[O-])N=C=O

Isomeric SMILES

COC(=O)C(C1CCC1)(C(CCCCS(=O)(=O)C)C2=CC=C(C=C2)[N+](=O)[O-])N=C=O

InChI

InChI=1S/C20H26N2O7S/c1-29-19(24)20(21-14-23,16-6-5-7-16)18(8-3-4-13-30(2,27)28)15-9-11-17(12-10-15)22(25)26/h9-12,16,18H,3-8,13H2,1-2H3