3-tert-butyl-1-azabicyclo[2.2.2]octane

C11H21N — CID 20760127

IUPAC3-tert-butyl-1-azabicyclo[2.2.2]octane
SMILESCC(C)(C)C1CN2CCC1CC2
InChIInChI=1S/C11H21N/c1-11(2,3)10-8-12-6-4-9(10)5-7-12/h9-10H,4-8H2,1-3H3
InChIKeyIONZJRJYCWDPCN-UHFFFAOYSA-N
MW167.30 g/mol
LogP2.37
Rot. Bonds

About 3-tert-butyl-1-azabicyclo[2.2.2]octane

3-tert-butyl-1-azabicyclo[2.2.2]octane (PubChem CID 20760127) has the molecular formula C11H21N and a molecular weight of 167.30 g/mol. Its IUPAC name is 3-tert-butyl-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name3-tert-butyl-1-azabicyclo[2.2.2]octane
PubChem CID20760127
Molecular FormulaC11H21N
Molecular Weight167.30 g/mol
Exact Mass167.17
IUPAC Name3-tert-butyl-1-azabicyclo[2.2.2]octane
SMILESCC(C)(C)C1CN2CCC1CC2
InChIInChI=1S/C11H21N/c1-11(2,3)10-8-12-6-4-9(10)5-7-12/h9-10H,4-8H2,1-3H3
InChIKeyIONZJRJYCWDPCN-UHFFFAOYSA-N
XLogP2.37
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.30
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-azabicyclo[2.2.2]octane?
The IUPAC name of 3-tert-butyl-1-azabicyclo[2.2.2]octane (CID 20760127) is 3-tert-butyl-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for 3-tert-butyl-1-azabicyclo[2.2.2]octane?
The canonical SMILES for 3-tert-butyl-1-azabicyclo[2.2.2]octane is CC(C)(C)C1CN2CCC1CC2.
What is the InChIKey of 3-tert-butyl-1-azabicyclo[2.2.2]octane?
The InChIKey is IONZJRJYCWDPCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N/c1-11(2,3)10-8-12-6-4-9(10)5-7-12/h9-10H,4-8H2,1-3H3.
What are the key properties of 3-tert-butyl-1-azabicyclo[2.2.2]octane?
3-tert-butyl-1-azabicyclo[2.2.2]octane has a molecular weight of 167.30 g/mol, XLogP of 2.37, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 20760127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).