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

C32H61N3 — CID 159893246

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

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 (PubChem CID 159893246) has the molecular formula C32H61N3 and a molecular weight of 487.86 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.

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
• PubChem CID: 159893246
• Molecular Formula: C32H61N3
• Molecular Weight: 487.86 g/mol
• Exact Mass: 487.49
• 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
• SMILES: CC(C)(C)N1C2CCCC1CC2.CC(C)(C)N1CC2CCC(C2)C1.CC(C)(C)N1CC2CCC1C2
• InChI: InChI=1S/2C11H21N.C10H19N/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
• InChIKey: NVAHBBLACSBIAA-UHFFFAOYSA-N
• XLogP: 7.59
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.86
LogP ≤ 5	7.59
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?

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 (CID 159893246) 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.

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?

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 is 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?

The InChIKey is NVAHBBLACSBIAA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H21N.C10H19N/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.

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?

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 has a molecular weight of 487.86 g/mol, XLogP of 7.59, 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 is sourced from PubChem (CID 159893246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).