methyl 4-methyl-3-[2-[(5S,7R)-3-oxidanyl-1-adamantyl]ethanoylamino]benzoate

Systemtic Name: methyl 4-methyl-3-[2-[(5S,7R)-3-oxidanyl-1-adamantyl]ethanoylamino]benzoate Openeye Name: methyl 3-[[2-[(5S,7R)-3-hydroxy-1-adamantyl]acetyl]amino]-4-methyl-benzoate CAS Name: 3-[[2-[(5S,7R)-3-hydroxy-1-adamantyl]-1-oxoethyl]amino]-4-methylbenzoic acid methyl ester IUPAC Name: methyl 3-[[2-[(5S,7R)-3-hydroxy-1-adamantyl]acetyl]amino]-4-methylbenzoate Traditional Name: 3-[[2-[(5S,7R)-3-hydroxy-1-adamantyl]acetyl]amino]-4-methyl-benzoic acid methyl ester Formula: C21H27NO4 MolecularWeight: 357.44338

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C(=O)OC)NC(=O)CC23CC4CC(C2)CC(C4)(C3)O

Isomeric SMILES

CC1=C(C=C(C=C1)C(=O)OC)NC(=O)CC23C[C@H]4C[C@@H](C2)CC(C4)(C3)O

InChI

InChI=1S/C21H27NO4/c1-13-3-4-16(19(24)26-2)6-17(13)22-18(23)11-20-7-14-5-15(8-20)10-21(25,9-14)12-20/h3-4,6,14-15,25H,5,7-12H2,1-2H3,(H,22,23)/t14-,15+,20?,21?