3-tert-butyl-2-azabicyclo[2.2.2]octane

C11H21N — CID 164756477

IUPAC3-tert-butyl-2-azabicyclo[2.2.2]octane
SMILESCC(C)(C)C1NC2CCC1CC2
InChIInChI=1S/C11H21N/c1-11(2,3)10-8-4-6-9(12-10)7-5-8/h8-10,12H,4-7H2,1-3H3
InChIKeyAXTLLJMSEKCITP-UHFFFAOYSA-N
MW167.30 g/mol
LogP2.56
Rot. Bonds

About 3-tert-butyl-2-azabicyclo[2.2.2]octane

3-tert-butyl-2-azabicyclo[2.2.2]octane (PubChem CID 164756477) has the molecular formula C11H21N and a molecular weight of 167.30 g/mol. Its IUPAC name is 3-tert-butyl-2-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name3-tert-butyl-2-azabicyclo[2.2.2]octane
PubChem CID164756477
Molecular FormulaC11H21N
Molecular Weight167.30 g/mol
Exact Mass167.17
IUPAC Name3-tert-butyl-2-azabicyclo[2.2.2]octane
SMILESCC(C)(C)C1NC2CCC1CC2
InChIInChI=1S/C11H21N/c1-11(2,3)10-8-4-6-9(12-10)7-5-8/h8-10,12H,4-7H2,1-3H3
InChIKeyAXTLLJMSEKCITP-UHFFFAOYSA-N
XLogP2.56
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.30
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 105429641
bicyclo[2.2.0]hexane
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CID 139505149
2-tert-butyl-7-azabicyclo[2.2.1]heptane
CID 21352057
3-methyl-2-azabicyclo[2.2.1]heptane
CID 20805027
5-tert-butylbicyclo[2.1.1]hexane
CID 140587712
2-tert-butyl-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-cyclohepta[b]pyridine
CID 137457040
2-azabicyclo[2.2.2]octane-3-carboxamide
CID 19876032
(2S,3S)-2-tert-butylpyrrolidin-3-ol
CID 96636706
4,5-ditert-butyltriazolidine
CID 140612842
8-azabicyclo[3.2.1]octane;hydron
CID 68548681
1-(4,5-ditert-butylpyrrolidin-2-yl)ethanone
CID 122535024

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-2-azabicyclo[2.2.2]octane?
The IUPAC name of 3-tert-butyl-2-azabicyclo[2.2.2]octane (CID 164756477) is 3-tert-butyl-2-azabicyclo[2.2.2]octane.
What is the SMILES notation for 3-tert-butyl-2-azabicyclo[2.2.2]octane?
The canonical SMILES for 3-tert-butyl-2-azabicyclo[2.2.2]octane is CC(C)(C)C1NC2CCC1CC2.
What is the InChIKey of 3-tert-butyl-2-azabicyclo[2.2.2]octane?
The InChIKey is AXTLLJMSEKCITP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N/c1-11(2,3)10-8-4-6-9(12-10)7-5-8/h8-10,12H,4-7H2,1-3H3.
What are the key properties of 3-tert-butyl-2-azabicyclo[2.2.2]octane?
3-tert-butyl-2-azabicyclo[2.2.2]octane has a molecular weight of 167.30 g/mol, XLogP of 2.56, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-2-azabicyclo[2.2.2]octane is sourced from PubChem (CID 164756477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).