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

C40H76N4 — CID 158335310

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

2-tert-butyl-2-azabicyclo[2.2.1]heptane;8-tert-butyl-8-azabicyclo[3.2.1]octane;2-propan-2-yl-2-azabicyclo[2.2.1]heptane;3-propan-2-yl-3-azabicyclo[3.2.1]octane (PubChem CID 158335310) has the molecular formula C40H76N4 and a molecular weight of 613.08 g/mol. Its IUPAC name is 2-tert-butyl-2-azabicyclo[2.2.1]heptane;8-tert-butyl-8-azabicyclo[3.2.1]octane;2-propan-2-yl-2-azabicyclo[2.2.1]heptane;3-propan-2-yl-3-azabicyclo[3.2.1]octane.

Molecular Properties

• Compound Name: 2-tert-butyl-2-azabicyclo[2.2.1]heptane;8-tert-butyl-8-azabicyclo[3.2.1]octane;2-propan-2-yl-2-azabicyclo[2.2.1]heptane;3-propan-2-yl-3-azabicyclo[3.2.1]octane
• PubChem CID: 158335310
• Molecular Formula: C40H76N4
• Molecular Weight: 613.08 g/mol
• Exact Mass: 612.61
• IUPAC Name: 2-tert-butyl-2-azabicyclo[2.2.1]heptane;8-tert-butyl-8-azabicyclo[3.2.1]octane;2-propan-2-yl-2-azabicyclo[2.2.1]heptane;3-propan-2-yl-3-azabicyclo[3.2.1]octane
• SMILES: CC(C)(C)N1C2CCCC1CC2.CC(C)(C)N1CC2CCC1C2.CC(C)N1CC2CCC(C2)C1.CC(C)N1CC2CCC1C2
• InChI: InChI=1S/C11H21N.2C10H19N.C9H17N/c1-11(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;1-8(2)11-6-9-3-4-10(5-9)7-11;1-7(2)10-6-8-3-4-9(10)5-8/h9-10H,4-8H2,1-3H3;8-9H,4-7H2,1-3H3;8-10H,3-7H2,1-2H3;7-9H,3-6H2,1-2H3
• InChIKey: GQMVYYQCSDEITL-UHFFFAOYSA-N
• XLogP: 9.08
• TPSA: 12.96 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.08
LogP ≤ 5	9.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-tert-butyl-2-azabicyclo[2.2.1]heptane;8-tert-butyl-8-azabicyclo[3.2.1]octane;2-propan-2-yl-2-azabicyclo[2.2.1]heptane;3-propan-2-yl-3-azabicyclo[3.2.1]octane (CID 158335310) is 2-tert-butyl-2-azabicyclo[2.2.1]heptane;8-tert-butyl-8-azabicyclo[3.2.1]octane;2-propan-2-yl-2-azabicyclo[2.2.1]heptane;3-propan-2-yl-3-azabicyclo[3.2.1]octane.

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

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

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

The InChIKey is GQMVYYQCSDEITL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N.2C10H19N.C9H17N/c1-11(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;1-8(2)11-6-9-3-4-10(5-9)7-11;1-7(2)10-6-8-3-4-9(10)5-8/h9-10H,4-8H2,1-3H3;8-9H,4-7H2,1-3H3;8-10H,3-7H2,1-2H3;7-9H,3-6H2,1-2H3.

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

2-tert-butyl-2-azabicyclo[2.2.1]heptane;8-tert-butyl-8-azabicyclo[3.2.1]octane;2-propan-2-yl-2-azabicyclo[2.2.1]heptane;3-propan-2-yl-3-azabicyclo[3.2.1]octane has a molecular weight of 613.08 g/mol, XLogP of 9.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-2-azabicyclo[2.2.1]heptane;8-tert-butyl-8-azabicyclo[3.2.1]octane;2-propan-2-yl-2-azabicyclo[2.2.1]heptane;3-propan-2-yl-3-azabicyclo[3.2.1]octane is sourced from PubChem (CID 158335310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).