[(2S)-1-(1-adamantyl)-1-oxidanylidene-propan-2-yl] 3-azanyl-4-chloranyl-benzoate

Systemtic Name: [(2S)-1-(1-adamantyl)-1-oxidanylidene-propan-2-yl] 3-azanyl-4-chloranyl-benzoate Openeye Name: [(1S)-2-(1-adamantyl)-1-methyl-2-oxo-ethyl] 3-amino-4-chloro-benzoate CAS Name: 3-amino-4-chlorobenzoic acid [(2S)-1-(1-adamantyl)-1-oxopropan-2-yl] ester IUPAC Name: [(2S)-1-(1-adamantyl)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate Traditional Name: 3-amino-4-chloro-benzoic acid [(1S)-2-(1-adamantyl)-2-keto-1-methyl-ethyl] ester Formula: C20H24ClNO3 MolecularWeight: 361.86246

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Descriptors Computed from Structure

Canonical SMILES:

CC(C(=O)C12CC3CC(C1)CC(C3)C2)OC(=O)C4=CC(=C(C=C4)Cl)N

Isomeric SMILES

C[C@@H](C(=O)C12CC3CC(C1)CC(C3)C2)OC(=O)C4=CC(=C(C=C4)Cl)N

InChI

InChI=1S/C20H24ClNO3/c1-11(25-19(24)15-2-3-16(21)17(22)7-15)18(23)20-8-12-4-13(9-20)6-14(5-12)10-20/h2-3,7,11-14H,4-6,8-10,22H2,1H3/t11-,12?,13?,14?,20?/m0/s1