[(2S)-1-(1-adamantylamino)-1-oxidanylidene-propan-2-yl] 2-(4-chloranyl-3-nitro-phenyl)carbonylbenzoate

Systemtic Name: [(2S)-1-(1-adamantylamino)-1-oxidanylidene-propan-2-yl] 2-(4-chloranyl-3-nitro-phenyl)carbonylbenzoate Openeye Name: [(1S)-2-(1-adamantylamino)-1-methyl-2-oxo-ethyl] 2-(4-chloro-3-nitro-benzoyl)benzoate CAS Name: 2-[(4-chloro-3-nitrophenyl)-oxomethyl]benzoic acid [(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] ester IUPAC Name: [(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-(4-chloro-3-nitrobenzoyl)benzoate Traditional Name: 2-(4-chloro-3-nitro-benzoyl)benzoic acid [(1S)-2-(1-adamantylamino)-2-keto-1-methyl-ethyl] ester Formula: C27H27ClN2O6 MolecularWeight: 510.96608

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC12CC3CC(C1)CC(C3)C2)OC(=O)C4=CC=CC=C4C(=O)C5=CC(=C(C=C5)Cl)[N+](=O)[O-]

Isomeric SMILES

C[C@@H](C(=O)NC12CC3CC(C1)CC(C3)C2)OC(=O)C4=CC=CC=C4C(=O)C5=CC(=C(C=C5)Cl)[N+](=O)[O-]

InChI

InChI=1S/C27H27ClN2O6/c1-15(25(32)29-27-12-16-8-17(13-27)10-18(9-16)14-27)36-26(33)21-5-3-2-4-20(21)24(31)19-6-7-22(28)23(11-19)30(34)35/h2-7,11,15-18H,8-10,12-14H2,1H3,(H,29,32)/t15-,16?,17?,18?,27?/m0/s1