2-cyanoethyl (4R,5S)-4-(6-bromanyl-1,3-benzodioxol-5-yl)-6-methylidene-2-oxidanylidene-1,3-diazinane-5-carboxylate

Systemtic Name: 2-cyanoethyl (4R,5S)-4-(6-bromanyl-1,3-benzodioxol-5-yl)-6-methylidene-2-oxidanylidene-1,3-diazinane-5-carboxylate Openeye Name: 2-cyanoethyl (4R,5S)-4-(6-bromo-1,3-benzodioxol-5-yl)-6-methylene-2-oxo-hexahydropyrimidine-5-carboxylate CAS Name: (4R,5S)-4-(6-bromo-1,3-benzodioxol-5-yl)-6-methylene-2-oxo-1,3-diazinane-5-carboxylic acid 2-cyanoethyl ester IUPAC Name: 2-cyanoethyl (4R,5S)-4-(6-bromo-1,3-benzodioxol-5-yl)-6-methylidene-2-oxo-1,3-diazinane-5-carboxylate Traditional Name: (4R,5S)-4-(6-bromo-1,3-benzodioxol-5-yl)-2-keto-6-methylene-hexahydropyrimidine-5-carboxylic acid 2-cyanoethyl ester Formula: C16H14BrN3O5 MolecularWeight: 408.20346

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Descriptors Computed from Structure

Canonical SMILES:

C=C1C(C(NC(=O)N1)C2=CC3=C(C=C2Br)OCO3)C(=O)OCCC#N

Isomeric SMILES

C=C1[C@H]([C@@H](NC(=O)N1)C2=CC3=C(C=C2Br)OCO3)C(=O)OCCC#N

InChI

InChI=1S/C16H14BrN3O5/c1-8-13(15(21)23-4-2-3-18)14(20-16(22)19-8)9-5-11-12(6-10(9)17)25-7-24-11/h5-6,13-14H,1-2,4,7H2,(H2,19,20,22)/t13-,14+/m1/s1