[2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxidanylidene-ethyl] 4-bromanyl-3-nitro-benzoate

Systemtic Name: [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxidanylidene-ethyl] 4-bromanyl-3-nitro-benzoate Openeye Name: [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxo-ethyl] 4-bromo-3-nitro-benzoate CAS Name: 4-bromo-3-nitrobenzoic acid [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] ester IUPAC Name: [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-oxoethyl] 4-bromo-3-nitrobenzoate Traditional Name: 4-bromo-3-nitro-benzoic acid [2-[[(1S)-1-(1-adamantyl)ethyl]amino]-2-keto-ethyl] ester Formula: C21H25BrN2O5 MolecularWeight: 465.3376

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Descriptors Computed from Structure

Canonical SMILES:

CC(C12CC3CC(C1)CC(C3)C2)NC(=O)COC(=O)C4=CC(=C(C=C4)Br)[N+](=O)[O-]

Isomeric SMILES

C[C@@H](C12CC3CC(C1)CC(C3)C2)NC(=O)COC(=O)C4=CC(=C(C=C4)Br)[N+](=O)[O-]

InChI

InChI=1S/C21H25BrN2O5/c1-12(21-8-13-4-14(9-21)6-15(5-13)10-21)23-19(25)11-29-20(26)16-2-3-17(22)18(7-16)24(27)28/h2-3,7,12-15H,4-6,8-11H2,1H3,(H,23,25)/t12-,13?,14?,15?,21?/m0/s1