2-tert-butyl-2-azabicyclo[2.2.1]heptane;3-tert-butyl-3-azabicyclo[3.2.1]octane;8-tert-butyl-8-azabicyclo[3.2.1]octane;methane

C33H65N3 — CID 157408886

About 2-tert-butyl-2-azabicyclo[2.2.1]heptane;3-tert-butyl-3-azabicyclo[3.2.1]octane;8-tert-butyl-8-azabicyclo[3.2.1]octane;methane

2-tert-butyl-2-azabicyclo[2.2.1]heptane;3-tert-butyl-3-azabicyclo[3.2.1]octane;8-tert-butyl-8-azabicyclo[3.2.1]octane;methane (PubChem CID 157408886) has the molecular formula C33H65N3 and a molecular weight of 503.90 g/mol. Its IUPAC name is 2-tert-butyl-2-azabicyclo[2.2.1]heptane;3-tert-butyl-3-azabicyclo[3.2.1]octane;8-tert-butyl-8-azabicyclo[3.2.1]octane;methane.

Molecular Properties

• Compound Name: 2-tert-butyl-2-azabicyclo[2.2.1]heptane;3-tert-butyl-3-azabicyclo[3.2.1]octane;8-tert-butyl-8-azabicyclo[3.2.1]octane;methane
• PubChem CID: 157408886
• Molecular Formula: C33H65N3
• Molecular Weight: 503.90 g/mol
• Exact Mass: 503.52
• IUPAC Name: 2-tert-butyl-2-azabicyclo[2.2.1]heptane;3-tert-butyl-3-azabicyclo[3.2.1]octane;8-tert-butyl-8-azabicyclo[3.2.1]octane;methane
• SMILES: C.CC(C)(C)N1C2CCCC1CC2.CC(C)(C)N1CC2CCC(C2)C1.CC(C)(C)N1CC2CCC1C2
• InChI: InChI=1S/2C11H21N.C10H19N.CH4/c1-11(2,3)12-7-9-4-5-10(6-9)8-12;1-11(2,3)12-9-5-4-6-10(12)8-7-9;1-10(2,3)11-7-8-4-5-9(11)6-8;/h2*9-10H,4-8H2,1-3H3;8-9H,4-7H2,1-3H3;1H4
• InChIKey: BOAXAVVEWQVLMH-UHFFFAOYSA-N
• XLogP: 8.22
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.90
LogP ≤ 5	8.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-2-azabicyclo[2.2.1]heptane;3-tert-butyl-3-azabicyclo[3.2.1]octane;8-tert-butyl-8-azabicyclo[3.2.1]octane;methane?

The IUPAC name of 2-tert-butyl-2-azabicyclo[2.2.1]heptane;3-tert-butyl-3-azabicyclo[3.2.1]octane;8-tert-butyl-8-azabicyclo[3.2.1]octane;methane (CID 157408886) is 2-tert-butyl-2-azabicyclo[2.2.1]heptane;3-tert-butyl-3-azabicyclo[3.2.1]octane;8-tert-butyl-8-azabicyclo[3.2.1]octane;methane.

What is the SMILES notation for 2-tert-butyl-2-azabicyclo[2.2.1]heptane;3-tert-butyl-3-azabicyclo[3.2.1]octane;8-tert-butyl-8-azabicyclo[3.2.1]octane;methane?

The canonical SMILES for 2-tert-butyl-2-azabicyclo[2.2.1]heptane;3-tert-butyl-3-azabicyclo[3.2.1]octane;8-tert-butyl-8-azabicyclo[3.2.1]octane;methane is C.CC(C)(C)N1C2CCCC1CC2.CC(C)(C)N1CC2CCC(C2)C1.CC(C)(C)N1CC2CCC1C2.

What is the InChIKey of 2-tert-butyl-2-azabicyclo[2.2.1]heptane;3-tert-butyl-3-azabicyclo[3.2.1]octane;8-tert-butyl-8-azabicyclo[3.2.1]octane;methane?

The InChIKey is BOAXAVVEWQVLMH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H21N.C10H19N.CH4/c1-11(2,3)12-7-9-4-5-10(6-9)8-12;1-11(2,3)12-9-5-4-6-10(12)8-7-9;1-10(2,3)11-7-8-4-5-9(11)6-8;/h2*9-10H,4-8H2,1-3H3;8-9H,4-7H2,1-3H3;1H4.

What are the key properties of 2-tert-butyl-2-azabicyclo[2.2.1]heptane;3-tert-butyl-3-azabicyclo[3.2.1]octane;8-tert-butyl-8-azabicyclo[3.2.1]octane;methane?

2-tert-butyl-2-azabicyclo[2.2.1]heptane;3-tert-butyl-3-azabicyclo[3.2.1]octane;8-tert-butyl-8-azabicyclo[3.2.1]octane;methane has a molecular weight of 503.90 g/mol, XLogP of 8.22, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-2-azabicyclo[2.2.1]heptane;3-tert-butyl-3-azabicyclo[3.2.1]octane;8-tert-butyl-8-azabicyclo[3.2.1]octane;methane is sourced from PubChem (CID 157408886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).