3-tert-butyl-1-azabicyclo[2.2.2]oct-2-ene

C11H19N — CID 59519988

IUPAC3-tert-butyl-1-azabicyclo[2.2.2]oct-2-ene
SMILESCC(C)(C)C1=CN2CCC1CC2
InChIInChI=1S/C11H19N/c1-11(2,3)10-8-12-6-4-9(10)5-7-12/h8-9H,4-7H2,1-3H3
InChIKeyFHGDZXXBTXWFSR-UHFFFAOYSA-N
MW165.28 g/mol
LogP2.64
Rot. Bonds

About 3-tert-butyl-1-azabicyclo[2.2.2]oct-2-ene

3-tert-butyl-1-azabicyclo[2.2.2]oct-2-ene (PubChem CID 59519988) has the molecular formula C11H19N and a molecular weight of 165.28 g/mol. Its IUPAC name is 3-tert-butyl-1-azabicyclo[2.2.2]oct-2-ene.

Molecular Properties

Compound Name3-tert-butyl-1-azabicyclo[2.2.2]oct-2-ene
PubChem CID59519988
Molecular FormulaC11H19N
Molecular Weight165.28 g/mol
Exact Mass165.15
IUPAC Name3-tert-butyl-1-azabicyclo[2.2.2]oct-2-ene
SMILESCC(C)(C)C1=CN2CCC1CC2
InChIInChI=1S/C11H19N/c1-11(2,3)10-8-12-6-4-9(10)5-7-12/h8-9H,4-7H2,1-3H3
InChIKeyFHGDZXXBTXWFSR-UHFFFAOYSA-N
XLogP2.64
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.28
LogP ≤ 52.64
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]oct-2-ene?
The IUPAC name of 3-tert-butyl-1-azabicyclo[2.2.2]oct-2-ene (CID 59519988) is 3-tert-butyl-1-azabicyclo[2.2.2]oct-2-ene.
What is the SMILES notation for 3-tert-butyl-1-azabicyclo[2.2.2]oct-2-ene?
The canonical SMILES for 3-tert-butyl-1-azabicyclo[2.2.2]oct-2-ene is CC(C)(C)C1=CN2CCC1CC2.
What is the InChIKey of 3-tert-butyl-1-azabicyclo[2.2.2]oct-2-ene?
The InChIKey is FHGDZXXBTXWFSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N/c1-11(2,3)10-8-12-6-4-9(10)5-7-12/h8-9H,4-7H2,1-3H3.
What are the key properties of 3-tert-butyl-1-azabicyclo[2.2.2]oct-2-ene?
3-tert-butyl-1-azabicyclo[2.2.2]oct-2-ene has a molecular weight of 165.28 g/mol, XLogP of 2.64, 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]oct-2-ene is sourced from PubChem (CID 59519988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).