tert-butyl 4-[5-(3-methyl-3-oxidanyl-but-1-ynyl)pyridin-3-yl]-1,4-diazepane-1-carboxylate

Systemtic Name: tert-butyl 4-[5-(3-methyl-3-oxidanyl-but-1-ynyl)pyridin-3-yl]-1,4-diazepane-1-carboxylate Openeye Name: tert-butyl 4-[5-(3-hydroxy-3-methyl-but-1-ynyl)-3-pyridyl]-1,4-diazepane-1-carboxylate CAS Name: 4-[5-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1,4-diazepane-1-carboxylic acid tert-butyl ester IUPAC Name: tert-butyl 4-[5-(3-hydroxy-3-methylbut-1-ynyl)pyridin-3-yl]-1,4-diazepane-1-carboxylate Traditional Name: 4-[5-(3-hydroxy-3-methyl-but-1-ynyl)-3-pyridyl]-1,4-diazepane-1-carboxylic acid tert-butyl ester Formula: C20H29N3O3 MolecularWeight: 359.46256

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)OC(=O)N1CCCN(CC1)C2=CN=CC(=C2)C#CC(C)(C)O

Isomeric SMILES

CC(C)(C)OC(=O)N1CCCN(CC1)C2=CN=CC(=C2)C#CC(C)(C)O

InChI

InChI=1S/C20H29N3O3/c1-19(2,3)26-18(24)23-10-6-9-22(11-12-23)17-13-16(14-21-15-17)7-8-20(4,5)25/h13-15,25H,6,9-12H2,1-5H3