2-tert-butyl-2-azabicyclo[2.2.2]octan-6-one

C11H19NO — CID 21029401

IUPAC2-tert-butyl-2-azabicyclo[2.2.2]octan-6-one
SMILESCC(C)(C)N1CC2CCC1C(=O)C2
InChIInChI=1S/C11H19NO/c1-11(2,3)12-7-8-4-5-9(12)10(13)6-8/h8-9H,4-7H2,1-3H3
InChIKeyOROIRMFGYINXFJ-UHFFFAOYSA-N
MW181.28 g/mol
LogP1.84
Rot. Bonds

About 2-tert-butyl-2-azabicyclo[2.2.2]octan-6-one

2-tert-butyl-2-azabicyclo[2.2.2]octan-6-one (PubChem CID 21029401) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is 2-tert-butyl-2-azabicyclo[2.2.2]octan-6-one.

Molecular Properties

Compound Name2-tert-butyl-2-azabicyclo[2.2.2]octan-6-one
PubChem CID21029401
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name2-tert-butyl-2-azabicyclo[2.2.2]octan-6-one
SMILESCC(C)(C)N1CC2CCC1C(=O)C2
InChIInChI=1S/C11H19NO/c1-11(2,3)12-7-8-4-5-9(12)10(13)6-8/h8-9H,4-7H2,1-3H3
InChIKeyOROIRMFGYINXFJ-UHFFFAOYSA-N
XLogP1.84
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-2-azabicyclo[2.2.2]octan-6-one?
The IUPAC name of 2-tert-butyl-2-azabicyclo[2.2.2]octan-6-one (CID 21029401) is 2-tert-butyl-2-azabicyclo[2.2.2]octan-6-one.
What is the SMILES notation for 2-tert-butyl-2-azabicyclo[2.2.2]octan-6-one?
The canonical SMILES for 2-tert-butyl-2-azabicyclo[2.2.2]octan-6-one is CC(C)(C)N1CC2CCC1C(=O)C2.
What is the InChIKey of 2-tert-butyl-2-azabicyclo[2.2.2]octan-6-one?
The InChIKey is OROIRMFGYINXFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO/c1-11(2,3)12-7-8-4-5-9(12)10(13)6-8/h8-9H,4-7H2,1-3H3.
What are the key properties of 2-tert-butyl-2-azabicyclo[2.2.2]octan-6-one?
2-tert-butyl-2-azabicyclo[2.2.2]octan-6-one has a molecular weight of 181.28 g/mol, XLogP of 1.84, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-2-azabicyclo[2.2.2]octan-6-one is sourced from PubChem (CID 21029401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).