3,3-ditert-butyl-1-azabicyclo[2.2.2]octane

C15H29N — CID 21030984

IUPAC3,3-ditert-butyl-1-azabicyclo[2.2.2]octane
SMILESCC(C)(C)C1(C(C)(C)C)CN2CCC1CC2
InChIInChI=1S/C15H29N/c1-13(2,3)15(14(4,5)6)11-16-9-7-12(15)8-10-16/h12H,7-11H2,1-6H3
InChIKeyLQKXFUOAZHPDNU-UHFFFAOYSA-N
MW223.40 g/mol
LogP3.79
Rot. Bonds

About 3,3-ditert-butyl-1-azabicyclo[2.2.2]octane

3,3-ditert-butyl-1-azabicyclo[2.2.2]octane (PubChem CID 21030984) has the molecular formula C15H29N and a molecular weight of 223.40 g/mol. Its IUPAC name is 3,3-ditert-butyl-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name3,3-ditert-butyl-1-azabicyclo[2.2.2]octane
PubChem CID21030984
Molecular FormulaC15H29N
Molecular Weight223.40 g/mol
Exact Mass223.23
IUPAC Name3,3-ditert-butyl-1-azabicyclo[2.2.2]octane
SMILESCC(C)(C)C1(C(C)(C)C)CN2CCC1CC2
InChIInChI=1S/C15H29N/c1-13(2,3)15(14(4,5)6)11-16-9-7-12(15)8-10-16/h12H,7-11H2,1-6H3
InChIKeyLQKXFUOAZHPDNU-UHFFFAOYSA-N
XLogP3.79
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.40
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,3-ditert-butyl-1-azabicyclo[2.2.2]octane?
The IUPAC name of 3,3-ditert-butyl-1-azabicyclo[2.2.2]octane (CID 21030984) is 3,3-ditert-butyl-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for 3,3-ditert-butyl-1-azabicyclo[2.2.2]octane?
The canonical SMILES for 3,3-ditert-butyl-1-azabicyclo[2.2.2]octane is CC(C)(C)C1(C(C)(C)C)CN2CCC1CC2.
What is the InChIKey of 3,3-ditert-butyl-1-azabicyclo[2.2.2]octane?
The InChIKey is LQKXFUOAZHPDNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N/c1-13(2,3)15(14(4,5)6)11-16-9-7-12(15)8-10-16/h12H,7-11H2,1-6H3.
What are the key properties of 3,3-ditert-butyl-1-azabicyclo[2.2.2]octane?
3,3-ditert-butyl-1-azabicyclo[2.2.2]octane has a molecular weight of 223.40 g/mol, XLogP of 3.79, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-ditert-butyl-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 21030984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).