5-tert-butyl-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;8-tert-butyl-N-methyl-8-azabicyclo[3.2.1]octan-3-amine;2-tert-butyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane;8-tert-butyl-3-methyl-3,8-diazabicyclo[3.2.1]octane;methane

C45H92N8 — CID 161012481

About 5-tert-butyl-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;8-tert-butyl-N-methyl-8-azabicyclo[3.2.1]octan-3-amine;2-tert-butyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane;8-tert-butyl-3-methyl-3,8-diazabicyclo[3.2.1]octane;methane

5-tert-butyl-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;8-tert-butyl-N-methyl-8-azabicyclo[3.2.1]octan-3-amine;2-tert-butyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane;8-tert-butyl-3-methyl-3,8-diazabicyclo[3.2.1]octane;methane (PubChem CID 161012481) has the molecular formula C45H92N8 and a molecular weight of 745.29 g/mol. Its IUPAC name is 5-tert-butyl-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;8-tert-butyl-N-methyl-8-azabicyclo[3.2.1]octan-3-amine;2-tert-butyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane;8-tert-butyl-3-methyl-3,8-diazabicyclo[3.2.1]octane;methane.

Molecular Properties

• Compound Name: 5-tert-butyl-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;8-tert-butyl-N-methyl-8-azabicyclo[3.2.1]octan-3-amine;2-tert-butyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane;8-tert-butyl-3-methyl-3,8-diazabicyclo[3.2.1]octane;methane
• PubChem CID: 161012481
• Molecular Formula: C45H92N8
• Molecular Weight: 745.29 g/mol
• Exact Mass: 744.74
• IUPAC Name: 5-tert-butyl-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;8-tert-butyl-N-methyl-8-azabicyclo[3.2.1]octan-3-amine;2-tert-butyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane;8-tert-butyl-3-methyl-3,8-diazabicyclo[3.2.1]octane;methane
• SMILES: C.CN1CC2CC1CN2C(C)(C)C.CN1CC2CCC(C1)N2C(C)(C)C.CN1CC2CN(C(C)(C)C)CC2C1.CNC1CC2CCC(C1)N2C(C)(C)C
• InChI: InChI=1S/C12H24N2.2C11H22N2.C10H20N2.CH4/c1-12(2,3)14-10-5-6-11(14)8-9(7-10)13-4;1-11(2,3)13-7-9-5-12(4)6-10(9)8-13;1-11(2,3)13-9-5-6-10(13)8-12(4)7-9;1-10(2,3)12-7-8-5-9(12)6-11(8)4;/h9-11,13H,5-8H2,1-4H3;2*9-10H,5-8H2,1-4H3;8-9H,5-7H2,1-4H3;1H4
• InChIKey: TXHRKCGRVGJWIU-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 34.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 1
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.29
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;8-tert-butyl-N-methyl-8-azabicyclo[3.2.1]octan-3-amine;2-tert-butyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane;8-tert-butyl-3-methyl-3,8-diazabicyclo[3.2.1]octane;methane?

The IUPAC name of 5-tert-butyl-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;8-tert-butyl-N-methyl-8-azabicyclo[3.2.1]octan-3-amine;2-tert-butyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane;8-tert-butyl-3-methyl-3,8-diazabicyclo[3.2.1]octane;methane (CID 161012481) is 5-tert-butyl-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;8-tert-butyl-N-methyl-8-azabicyclo[3.2.1]octan-3-amine;2-tert-butyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane;8-tert-butyl-3-methyl-3,8-diazabicyclo[3.2.1]octane;methane.

What is the SMILES notation for 5-tert-butyl-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;8-tert-butyl-N-methyl-8-azabicyclo[3.2.1]octan-3-amine;2-tert-butyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane;8-tert-butyl-3-methyl-3,8-diazabicyclo[3.2.1]octane;methane?

The canonical SMILES for 5-tert-butyl-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;8-tert-butyl-N-methyl-8-azabicyclo[3.2.1]octan-3-amine;2-tert-butyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane;8-tert-butyl-3-methyl-3,8-diazabicyclo[3.2.1]octane;methane is C.CN1CC2CC1CN2C(C)(C)C.CN1CC2CCC(C1)N2C(C)(C)C.CN1CC2CN(C(C)(C)C)CC2C1.CNC1CC2CCC(C1)N2C(C)(C)C.

What is the InChIKey of 5-tert-butyl-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;8-tert-butyl-N-methyl-8-azabicyclo[3.2.1]octan-3-amine;2-tert-butyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane;8-tert-butyl-3-methyl-3,8-diazabicyclo[3.2.1]octane;methane?

The InChIKey is TXHRKCGRVGJWIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2.2C11H22N2.C10H20N2.CH4/c1-12(2,3)14-10-5-6-11(14)8-9(7-10)13-4;1-11(2,3)13-7-9-5-12(4)6-10(9)8-13;1-11(2,3)13-9-5-6-10(13)8-12(4)7-9;1-10(2,3)12-7-8-5-9(12)6-11(8)4;/h9-11,13H,5-8H2,1-4H3;2*9-10H,5-8H2,1-4H3;8-9H,5-7H2,1-4H3;1H4.

What are the key properties of 5-tert-butyl-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;8-tert-butyl-N-methyl-8-azabicyclo[3.2.1]octan-3-amine;2-tert-butyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane;8-tert-butyl-3-methyl-3,8-diazabicyclo[3.2.1]octane;methane?

5-tert-butyl-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;8-tert-butyl-N-methyl-8-azabicyclo[3.2.1]octan-3-amine;2-tert-butyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane;8-tert-butyl-3-methyl-3,8-diazabicyclo[3.2.1]octane;methane has a molecular weight of 745.29 g/mol, XLogP of 6.65, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;8-tert-butyl-N-methyl-8-azabicyclo[3.2.1]octan-3-amine;2-tert-butyl-5-methyl-2,5-diazabicyclo[2.2.1]heptane;8-tert-butyl-3-methyl-3,8-diazabicyclo[3.2.1]octane;methane is sourced from PubChem (CID 161012481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).