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

C12H21NO2 — CID 12721384

IUPAC2-(butoxymethyl)-1-azabicyclo[2.2.2]octan-3-one
SMILESCCCCOCC1C(=O)C2CCN1CC2
InChIInChI=1S/C12H21NO2/c1-2-3-8-15-9-11-12(14)10-4-6-13(11)7-5-10/h10-11H,2-9H2,1H3
InChIKeyYQYDVVYUSJXFLJ-UHFFFAOYSA-N
MW211.30 g/mol
LogP1.47
Rot. Bonds5

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

2-(butoxymethyl)-1-azabicyclo[2.2.2]octan-3-one (PubChem CID 12721384) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is 2-(butoxymethyl)-1-azabicyclo[2.2.2]octan-3-one.

Molecular Properties

Compound Name2-(butoxymethyl)-1-azabicyclo[2.2.2]octan-3-one
PubChem CID12721384
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Name2-(butoxymethyl)-1-azabicyclo[2.2.2]octan-3-one
SMILESCCCCOCC1C(=O)C2CCN1CC2
InChIInChI=1S/C12H21NO2/c1-2-3-8-15-9-11-12(14)10-4-6-13(11)7-5-10/h10-11H,2-9H2,1H3
InChIKeyYQYDVVYUSJXFLJ-UHFFFAOYSA-N
XLogP1.47
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-(butoxymethyl)-1-azabicyclo[2.2.2]octan-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(butoxymethyl)-1-azabicyclo[2.2.2]octan-3-one?
The IUPAC name of 2-(butoxymethyl)-1-azabicyclo[2.2.2]octan-3-one (CID 12721384) is 2-(butoxymethyl)-1-azabicyclo[2.2.2]octan-3-one.
What is the SMILES notation for 2-(butoxymethyl)-1-azabicyclo[2.2.2]octan-3-one?
The canonical SMILES for 2-(butoxymethyl)-1-azabicyclo[2.2.2]octan-3-one is CCCCOCC1C(=O)C2CCN1CC2.
What is the InChIKey of 2-(butoxymethyl)-1-azabicyclo[2.2.2]octan-3-one?
The InChIKey is YQYDVVYUSJXFLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2/c1-2-3-8-15-9-11-12(14)10-4-6-13(11)7-5-10/h10-11H,2-9H2,1H3.
What are the key properties of 2-(butoxymethyl)-1-azabicyclo[2.2.2]octan-3-one?
2-(butoxymethyl)-1-azabicyclo[2.2.2]octan-3-one has a molecular weight of 211.30 g/mol, XLogP of 1.47, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butoxymethyl)-1-azabicyclo[2.2.2]octan-3-one is sourced from PubChem (CID 12721384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).