[(2S)-1-(1-adamantylamino)-1-oxidanylidene-propan-2-yl] 4-chloranyl-2-fluoranyl-benzoate

Systemtic Name: [(2S)-1-(1-adamantylamino)-1-oxidanylidene-propan-2-yl] 4-chloranyl-2-fluoranyl-benzoate Openeye Name: [(1S)-2-(1-adamantylamino)-1-methyl-2-oxo-ethyl] 4-chloro-2-fluoro-benzoate CAS Name: 4-chloro-2-fluorobenzoic acid [(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] ester IUPAC Name: [(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate Traditional Name: 4-chloro-2-fluoro-benzoic acid [(1S)-2-(1-adamantylamino)-2-keto-1-methyl-ethyl] ester Formula: C20H23ClFNO3 MolecularWeight: 379.852923

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)NC12CC3CC(C1)CC(C3)C2)OC(=O)C4=C(C=C(C=C4)Cl)F

Isomeric SMILES

C[C@@H](C(=O)NC12CC3CC(C1)CC(C3)C2)OC(=O)C4=C(C=C(C=C4)Cl)F

InChI

InChI=1S/C20H23ClFNO3/c1-11(26-19(25)16-3-2-15(21)7-17(16)22)18(24)23-20-8-12-4-13(9-20)6-14(5-12)10-20/h2-3,7,11-14H,4-6,8-10H2,1H3,(H,23,24)/t11-,12?,13?,14?,20?/m0/s1