5-tert-butyl-3-cyclopropyl-1,2,4-oxadiazole;1-tert-butyl-3,3-dimethylpyrrolidin-2-one;5-tert-butyl-1-methylpyrazole;2-tert-butyl-6-methylpyridine;3-tert-butyl-2-nitropyridine;(1R,4R)-5-tert-butyl-2-oxa-5-azabicyclo[2.2.1]heptane;1-(4-tert-butylpiperidin-1-yl)ethanone;2-tert-butylpyridine-3-carbonitrile;4-tert-butyl-1,3,5-trimethylpyrazole

C₈₆H₁₄₂N₁₄O₆ — CID 161166310

About 5-tert-butyl-3-cyclopropyl-1,2,4-oxadiazole;1-tert-butyl-3,3-dimethylpyrrolidin-2-one;5-tert-butyl-1-methylpyrazole;2-tert-butyl-6-methylpyridine;3-tert-butyl-2-nitropyridine;(1R,4R)-5-tert-butyl-2-oxa-5-azabicyclo[2.2.1]heptane;1-(4-tert-butylpiperidin-1-yl)ethanone;2-tert-butylpyridine-3-carbonitrile;4-tert-butyl-1,3,5-trimethylpyrazole

5-tert-butyl-3-cyclopropyl-1,2,4-oxadiazole;1-tert-butyl-3,3-dimethylpyrrolidin-2-one;5-tert-butyl-1-methylpyrazole;2-tert-butyl-6-methylpyridine;3-tert-butyl-2-nitropyridine;(1R,4R)-5-tert-butyl-2-oxa-5-azabicyclo[2.2.1]heptane;1-(4-tert-butylpiperidin-1-yl)ethanone;2-tert-butylpyridine-3-carbonitrile;4-tert-butyl-1,3,5-trimethylpyrazole (PubChem CID 161166310) has the molecular formula C₈₆H₁₄₂N₁₄O₆ and a molecular weight of 1468.17 g/mol. Its IUPAC name is 5-tert-butyl-3-cyclopropyl-1,2,4-oxadiazole;1-tert-butyl-3,3-dimethylpyrrolidin-2-one;5-tert-butyl-1-methylpyrazole;2-tert-butyl-6-methylpyridine;3-tert-butyl-2-nitropyridine;(1R,4R)-5-tert-butyl-2-oxa-5-azabicyclo[2.2.1]heptane;1-(4-tert-butylpiperidin-1-yl)ethanone;2-tert-butylpyridine-3-carbonitrile;4-tert-butyl-1,3,5-trimethylpyrazole.

Molecular Properties

• Compound Name: 5-tert-butyl-3-cyclopropyl-1,2,4-oxadiazole;1-tert-butyl-3,3-dimethylpyrrolidin-2-one;5-tert-butyl-1-methylpyrazole;2-tert-butyl-6-methylpyridine;3-tert-butyl-2-nitropyridine;(1R,4R)-5-tert-butyl-2-oxa-5-azabicyclo[2.2.1]heptane;1-(4-tert-butylpiperidin-1-yl)ethanone;2-tert-butylpyridine-3-carbonitrile;4-tert-butyl-1,3,5-trimethylpyrazole
• PubChem CID: 161166310
• Molecular Formula: C₈₆H₁₄₂N₁₄O₆
• Molecular Weight: 1468.17 g/mol
• Exact Mass: 1467.12
• IUPAC Name: 5-tert-butyl-3-cyclopropyl-1,2,4-oxadiazole;1-tert-butyl-3,3-dimethylpyrrolidin-2-one;5-tert-butyl-1-methylpyrazole;2-tert-butyl-6-methylpyridine;3-tert-butyl-2-nitropyridine;(1R,4R)-5-tert-butyl-2-oxa-5-azabicyclo[2.2.1]heptane;1-(4-tert-butylpiperidin-1-yl)ethanone;2-tert-butylpyridine-3-carbonitrile;4-tert-butyl-1,3,5-trimethylpyrazole
• SMILES: CC(=O)N1CCC(C(C)(C)C)CC1.CC(C)(C)N1C[C@H]2C[C@@H]1CO2.CC(C)(C)c1cccnc1[N+](=O)[O-].CC(C)(C)c1nc(C2CC2)no1.CC(C)(C)c1ncccc1C#N.CC1(C)CCN(C(C)(C)C)C1=O.Cc1cccc(C(C)(C)C)n1.Cc1nn(C)c(C)c1C(C)(C)C.Cn1nccc1C(C)(C)C
• InChI: InChI=1S/C11H21NO.C10H18N2.C10H12N2.C10H19NO.C10H15N.C9H12N2O2.C9H14N2O.C9H17NO.C8H14N2/c1-9(13)12-7-5-10(6-8-12)11(2,3)4;1-7-9(10(3,4)5)8(2)12(6)11-7;1-10(2,3)9-8(7-11)5-4-6-12-9;1-9(2,3)11-7-6-10(4,5)8(11)12;1-8-6-5-7-9(11-8)10(2,3)4;1-9(2,3)7-5-4-6-10-8(7)11(12)13;1-9(2,3)8-10-7(11-12-8)6-4-5-6;1-9(2,3)10-5-8-4-7(10)6-11-8;1-8(2,3)7-5-6-9-10(7)4/h10H,5-8H2,1-4H3;1-6H3;4-6H,1-3H3;6-7H2,1-5H3;5-7H,1-4H3;4-6H,1-3H3;6H,4-5H2,1-3H3;7-8H,4-6H2,1-3H3;5-6H,1-4H3/t;;;;;;;7-,8-;/m.......1./s1
• InChIKey: UQOVZDOBVYDEDY-CZIKBMCESA-N
• XLogP: 19.11
• TPSA: 233.25 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 2
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1468.17
LogP ≤ 5	19.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-cyclopropyl-1,2,4-oxadiazole;1-tert-butyl-3,3-dimethylpyrrolidin-2-one;5-tert-butyl-1-methylpyrazole;2-tert-butyl-6-methylpyridine;3-tert-butyl-2-nitropyridine;(1R,4R)-5-tert-butyl-2-oxa-5-azabicyclo[2.2.1]heptane;1-(4-tert-butylpiperidin-1-yl)ethanone;2-tert-butylpyridine-3-carbonitrile;4-tert-butyl-1,3,5-trimethylpyrazole?

The IUPAC name of 5-tert-butyl-3-cyclopropyl-1,2,4-oxadiazole;1-tert-butyl-3,3-dimethylpyrrolidin-2-one;5-tert-butyl-1-methylpyrazole;2-tert-butyl-6-methylpyridine;3-tert-butyl-2-nitropyridine;(1R,4R)-5-tert-butyl-2-oxa-5-azabicyclo[2.2.1]heptane;1-(4-tert-butylpiperidin-1-yl)ethanone;2-tert-butylpyridine-3-carbonitrile;4-tert-butyl-1,3,5-trimethylpyrazole (CID 161166310) is 5-tert-butyl-3-cyclopropyl-1,2,4-oxadiazole;1-tert-butyl-3,3-dimethylpyrrolidin-2-one;5-tert-butyl-1-methylpyrazole;2-tert-butyl-6-methylpyridine;3-tert-butyl-2-nitropyridine;(1R,4R)-5-tert-butyl-2-oxa-5-azabicyclo[2.2.1]heptane;1-(4-tert-butylpiperidin-1-yl)ethanone;2-tert-butylpyridine-3-carbonitrile;4-tert-butyl-1,3,5-trimethylpyrazole.

What is the SMILES notation for 5-tert-butyl-3-cyclopropyl-1,2,4-oxadiazole;1-tert-butyl-3,3-dimethylpyrrolidin-2-one;5-tert-butyl-1-methylpyrazole;2-tert-butyl-6-methylpyridine;3-tert-butyl-2-nitropyridine;(1R,4R)-5-tert-butyl-2-oxa-5-azabicyclo[2.2.1]heptane;1-(4-tert-butylpiperidin-1-yl)ethanone;2-tert-butylpyridine-3-carbonitrile;4-tert-butyl-1,3,5-trimethylpyrazole?

The canonical SMILES for 5-tert-butyl-3-cyclopropyl-1,2,4-oxadiazole;1-tert-butyl-3,3-dimethylpyrrolidin-2-one;5-tert-butyl-1-methylpyrazole;2-tert-butyl-6-methylpyridine;3-tert-butyl-2-nitropyridine;(1R,4R)-5-tert-butyl-2-oxa-5-azabicyclo[2.2.1]heptane;1-(4-tert-butylpiperidin-1-yl)ethanone;2-tert-butylpyridine-3-carbonitrile;4-tert-butyl-1,3,5-trimethylpyrazole is CC(=O)N1CCC(C(C)(C)C)CC1.CC(C)(C)N1C[C@H]2C[C@@H]1CO2.CC(C)(C)c1cccnc1[N+](=O)[O-].CC(C)(C)c1nc(C2CC2)no1.CC(C)(C)c1ncccc1C#N.CC1(C)CCN(C(C)(C)C)C1=O.Cc1cccc(C(C)(C)C)n1.Cc1nn(C)c(C)c1C(C)(C)C.Cn1nccc1C(C)(C)C.

What is the InChIKey of 5-tert-butyl-3-cyclopropyl-1,2,4-oxadiazole;1-tert-butyl-3,3-dimethylpyrrolidin-2-one;5-tert-butyl-1-methylpyrazole;2-tert-butyl-6-methylpyridine;3-tert-butyl-2-nitropyridine;(1R,4R)-5-tert-butyl-2-oxa-5-azabicyclo[2.2.1]heptane;1-(4-tert-butylpiperidin-1-yl)ethanone;2-tert-butylpyridine-3-carbonitrile;4-tert-butyl-1,3,5-trimethylpyrazole?

The InChIKey is UQOVZDOBVYDEDY-CZIKBMCESA-N. The full InChI is InChI=1S/C11H21NO.C10H18N2.C10H12N2.C10H19NO.C10H15N.C9H12N2O2.C9H14N2O.C9H17NO.C8H14N2/c1-9(13)12-7-5-10(6-8-12)11(2,3)4;1-7-9(10(3,4)5)8(2)12(6)11-7;1-10(2,3)9-8(7-11)5-4-6-12-9;1-9(2,3)11-7-6-10(4,5)8(11)12;1-8-6-5-7-9(11-8)10(2,3)4;1-9(2,3)7-5-4-6-10-8(7)11(12)13;1-9(2,3)8-10-7(11-12-8)6-4-5-6;1-9(2,3)10-5-8-4-7(10)6-11-8;1-8(2,3)7-5-6-9-10(7)4/h10H,5-8H2,1-4H3;1-6H3;4-6H,1-3H3;6-7H2,1-5H3;5-7H,1-4H3;4-6H,1-3H3;6H,4-5H2,1-3H3;7-8H,4-6H2,1-3H3;5-6H,1-4H3/t;;;;;;;7-,8-;/m.......1./s1.

What are the key properties of 5-tert-butyl-3-cyclopropyl-1,2,4-oxadiazole;1-tert-butyl-3,3-dimethylpyrrolidin-2-one;5-tert-butyl-1-methylpyrazole;2-tert-butyl-6-methylpyridine;3-tert-butyl-2-nitropyridine;(1R,4R)-5-tert-butyl-2-oxa-5-azabicyclo[2.2.1]heptane;1-(4-tert-butylpiperidin-1-yl)ethanone;2-tert-butylpyridine-3-carbonitrile;4-tert-butyl-1,3,5-trimethylpyrazole?

5-tert-butyl-3-cyclopropyl-1,2,4-oxadiazole;1-tert-butyl-3,3-dimethylpyrrolidin-2-one;5-tert-butyl-1-methylpyrazole;2-tert-butyl-6-methylpyridine;3-tert-butyl-2-nitropyridine;(1R,4R)-5-tert-butyl-2-oxa-5-azabicyclo[2.2.1]heptane;1-(4-tert-butylpiperidin-1-yl)ethanone;2-tert-butylpyridine-3-carbonitrile;4-tert-butyl-1,3,5-trimethylpyrazole has a molecular weight of 1468.17 g/mol, XLogP of 19.11, 2 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-3-cyclopropyl-1,2,4-oxadiazole;1-tert-butyl-3,3-dimethylpyrrolidin-2-one;5-tert-butyl-1-methylpyrazole;2-tert-butyl-6-methylpyridine;3-tert-butyl-2-nitropyridine;(1R,4R)-5-tert-butyl-2-oxa-5-azabicyclo[2.2.1]heptane;1-(4-tert-butylpiperidin-1-yl)ethanone;2-tert-butylpyridine-3-carbonitrile;4-tert-butyl-1,3,5-trimethylpyrazole is sourced from PubChem (CID 161166310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 161166310 — identifiers, structure, computed properties (public domain)

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