2-(3-oxobutyl)-1-azabicyclo[2.2.2]octan-3-one

C11H17NO2 — CID 12758303

IUPAC2-(3-oxobutyl)-1-azabicyclo[2.2.2]octan-3-one
SMILESCC(=O)CCC1C(=O)C2CCN1CC2
InChIInChI=1S/C11H17NO2/c1-8(13)2-3-10-11(14)9-4-6-12(10)7-5-9/h9-10H,2-7H2,1H3
InChIKeyHRJQHELLRXOMOD-UHFFFAOYSA-N
MW195.26 g/mol
LogP1.02
Rot. Bonds3

About 2-(3-oxobutyl)-1-azabicyclo[2.2.2]octan-3-one

2-(3-oxobutyl)-1-azabicyclo[2.2.2]octan-3-one (PubChem CID 12758303) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is 2-(3-oxobutyl)-1-azabicyclo[2.2.2]octan-3-one.

Molecular Properties

Compound Name2-(3-oxobutyl)-1-azabicyclo[2.2.2]octan-3-one
PubChem CID12758303
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Name2-(3-oxobutyl)-1-azabicyclo[2.2.2]octan-3-one
SMILESCC(=O)CCC1C(=O)C2CCN1CC2
InChIInChI=1S/C11H17NO2/c1-8(13)2-3-10-11(14)9-4-6-12(10)7-5-9/h9-10H,2-7H2,1H3
InChIKeyHRJQHELLRXOMOD-UHFFFAOYSA-N
XLogP1.02
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-oxobutyl)-1-azabicyclo[2.2.2]octan-3-one?
The IUPAC name of 2-(3-oxobutyl)-1-azabicyclo[2.2.2]octan-3-one (CID 12758303) is 2-(3-oxobutyl)-1-azabicyclo[2.2.2]octan-3-one.
What is the SMILES notation for 2-(3-oxobutyl)-1-azabicyclo[2.2.2]octan-3-one?
The canonical SMILES for 2-(3-oxobutyl)-1-azabicyclo[2.2.2]octan-3-one is CC(=O)CCC1C(=O)C2CCN1CC2.
What is the InChIKey of 2-(3-oxobutyl)-1-azabicyclo[2.2.2]octan-3-one?
The InChIKey is HRJQHELLRXOMOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2/c1-8(13)2-3-10-11(14)9-4-6-12(10)7-5-9/h9-10H,2-7H2,1H3.
What are the key properties of 2-(3-oxobutyl)-1-azabicyclo[2.2.2]octan-3-one?
2-(3-oxobutyl)-1-azabicyclo[2.2.2]octan-3-one has a molecular weight of 195.26 g/mol, XLogP of 1.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxobutyl)-1-azabicyclo[2.2.2]octan-3-one is sourced from PubChem (CID 12758303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).