[(3S,6S)-1-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxidanylidene-azepan-3-yl] 4-nitrobenzoate

Systemtic Name: [(3S,6S)-1-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxidanylidene-azepan-3-yl] 4-nitrobenzoate Openeye Name: [(3S,6S)-6-(tert-butoxycarbonylamino)-1-methyl-7-oxo-azepan-3-yl] 4-nitrobenzoate CAS Name: 4-nitrobenzoic acid [(3S,6S)-1-methyl-6-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]-7-oxo-3-azepanyl] ester IUPAC Name: [(3S,6S)-1-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxoazepan-3-yl] 4-nitrobenzoate Traditional Name: 4-nitrobenzoic acid [(3S,6S)-6-(tert-butoxycarbonylamino)-7-keto-1-methyl-azepan-3-yl] ester Formula: C19H25N3O7 MolecularWeight: 407.4177

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)NC1CCC(CN(C1=O)C)OC(=O)C2=CC=C(C=C2)[N+](=O)[O-]

Isomeric SMILES

CC(C)(C)OC(=O)N[C@H]1CC[C@@H](CN(C1=O)C)OC(=O)C2=CC=C(C=C2)[N+](=O)[O-]

InChI

InChI=1S/C19H25N3O7/c1-19(2,3)29-18(25)20-15-10-9-14(11-21(4)16(15)23)28-17(24)12-5-7-13(8-6-12)22(26)27/h5-8,14-15H,9-11H2,1-4H3,(H,20,25)/t14-,15-/m0/s1