3-methylbutanoic acid; (2S)-1-[2-[(3-oxidanyl-1-adamantyl)amino]ethanoyl]pyrrolidine-2-carbonitrile

Systemtic Name: 3-methylbutanoic acid; (2S)-1-[2-[(3-oxidanyl-1-adamantyl)amino]ethanoyl]pyrrolidine-2-carbonitrile Openeye Name: (2S)-1-[2-[(3-hydroxy-1-adamantyl)amino]acetyl]pyrrolidine-2-carbonitrile; 3-methylbutanoic acid CAS Name: (2S)-1-[2-[(3-hydroxy-1-adamantyl)amino]-1-oxoethyl]-2-pyrrolidinecarbonitrile; 3-methylbutanoic acid IUPAC Name: (2S)-1-[2-[(3-hydroxy-1-adamantyl)amino]acetyl]pyrrolidine-2-carbonitrile; 3-methylbutanoic acid Traditional Name: (2S)-1-[2-[(3-hydroxy-1-adamantyl)amino]acetyl]pyrrolidine-2-carbonitrile; 3-methylbutyric acid Formula: C22H35N3O4 MolecularWeight: 405.531

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(=O)O.C1CC(N(C1)C(=O)CNC23CC4CC(C2)CC(C4)(C3)O)C#N

Isomeric SMILES

CC(C)CC(=O)O.C1C[C@H](N(C1)C(=O)CNC23CC4CC(C2)CC(C4)(C3)O)C#N

InChI

InChI=1S/C17H25N3O2.C5H10O2/c18-9-14-2-1-3-20(14)15(21)10-19-16-5-12-4-13(6-16)8-17(22,7-12)11-16;1-4(2)3-5(6)7/h12-14,19,22H,1-8,10-11H2;4H,3H2,1-2H3,(H,6,7)/t12?,13?,14-,16?,17?;/m0./s1