methyl (2R)-4-[4-(azepan-1-yl)-3-nitro-phenyl]carbonylthiomorpholine-2-carboxylate

Systemtic Name: methyl (2R)-4-[4-(azepan-1-yl)-3-nitro-phenyl]carbonylthiomorpholine-2-carboxylate Openeye Name: methyl (2R)-4-[4-(azepan-1-yl)-3-nitro-benzoyl]thiomorpholine-2-carboxylate CAS Name: (2R)-4-[[4-(1-azepanyl)-3-nitrophenyl]-oxomethyl]-2-thiomorpholinecarboxylic acid methyl ester IUPAC Name: methyl (2R)-4-[4-(azepan-1-yl)-3-nitrobenzoyl]thiomorpholine-2-carboxylate Traditional Name: (2R)-4-[4-(azepan-1-yl)-3-nitro-benzoyl]thiomorpholine-2-carboxylic acid methyl ester Formula: C19H25N3O5S MolecularWeight: 407.4839

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1CN(CCS1)C(=O)C2=CC(=C(C=C2)N3CCCCCC3)[N+](=O)[O-]

Isomeric SMILES

COC(=O)[C@H]1CN(CCS1)C(=O)C2=CC(=C(C=C2)N3CCCCCC3)[N+](=O)[O-]

InChI

InChI=1S/C19H25N3O5S/c1-27-19(24)17-13-21(10-11-28-17)18(23)14-6-7-15(16(12-14)22(25)26)20-8-4-2-3-5-9-20/h6-7,12,17H,2-5,8-11,13H2,1H3/t17-/m1/s1