4-(1-azabicyclo[2.2.2]octan-3-yl)butan-2-one

C11H19NO — CID 83985982

IUPAC4-(1-azabicyclo[2.2.2]octan-3-yl)butan-2-one
SMILESCC(=O)CCC1CN2CCC1CC2
InChIInChI=1S/C11H19NO/c1-9(13)2-3-11-8-12-6-4-10(11)5-7-12/h10-11H,2-8H2,1H3
InChIKeyHRRRPPNNGGTVHQ-UHFFFAOYSA-N
MW181.28 g/mol
LogP1.70
Rot. Bonds3

About 4-(1-azabicyclo[2.2.2]octan-3-yl)butan-2-one

4-(1-azabicyclo[2.2.2]octan-3-yl)butan-2-one (PubChem CID 83985982) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is 4-(1-azabicyclo[2.2.2]octan-3-yl)butan-2-one.

Molecular Properties

Compound Name4-(1-azabicyclo[2.2.2]octan-3-yl)butan-2-one
PubChem CID83985982
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name4-(1-azabicyclo[2.2.2]octan-3-yl)butan-2-one
SMILESCC(=O)CCC1CN2CCC1CC2
InChIInChI=1S/C11H19NO/c1-9(13)2-3-11-8-12-6-4-10(11)5-7-12/h10-11H,2-8H2,1H3
InChIKeyHRRRPPNNGGTVHQ-UHFFFAOYSA-N
XLogP1.70
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(1-azabicyclo[2.2.2]octan-3-yl)butan-2-one?
The IUPAC name of 4-(1-azabicyclo[2.2.2]octan-3-yl)butan-2-one (CID 83985982) is 4-(1-azabicyclo[2.2.2]octan-3-yl)butan-2-one.
What is the SMILES notation for 4-(1-azabicyclo[2.2.2]octan-3-yl)butan-2-one?
The canonical SMILES for 4-(1-azabicyclo[2.2.2]octan-3-yl)butan-2-one is CC(=O)CCC1CN2CCC1CC2.
What is the InChIKey of 4-(1-azabicyclo[2.2.2]octan-3-yl)butan-2-one?
The InChIKey is HRRRPPNNGGTVHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO/c1-9(13)2-3-11-8-12-6-4-10(11)5-7-12/h10-11H,2-8H2,1H3.
What are the key properties of 4-(1-azabicyclo[2.2.2]octan-3-yl)butan-2-one?
4-(1-azabicyclo[2.2.2]octan-3-yl)butan-2-one has a molecular weight of 181.28 g/mol, XLogP of 1.70, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-azabicyclo[2.2.2]octan-3-yl)butan-2-one is sourced from PubChem (CID 83985982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).