3-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)azetidine

C8H13NO3 — CID 116986828

IUPAC3-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)azetidine
SMILESC1OC2(C3CNC3)OCC1CO2
InChIInChI=1S/C8H13NO3/c1-7(2-9-1)8-10-3-6(4-11-8)5-12-8/h6-7,9H,1-5H2
InChIKeyYAJRJPKMVNKLPW-UHFFFAOYSA-N
MW171.20 g/mol
LogP-0.45
Rot. Bonds1

About 3-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)azetidine

3-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)azetidine (PubChem CID 116986828) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is 3-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)azetidine.

Molecular Properties

Compound Name3-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)azetidine
PubChem CID116986828
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name3-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)azetidine
SMILESC1OC2(C3CNC3)OCC1CO2
InChIInChI=1S/C8H13NO3/c1-7(2-9-1)8-10-3-6(4-11-8)5-12-8/h6-7,9H,1-5H2
InChIKeyYAJRJPKMVNKLPW-UHFFFAOYSA-N
XLogP-0.45
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 5-0.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)azetidine?
The IUPAC name of 3-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)azetidine (CID 116986828) is 3-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)azetidine.
What is the SMILES notation for 3-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)azetidine?
The canonical SMILES for 3-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)azetidine is C1OC2(C3CNC3)OCC1CO2.
What is the InChIKey of 3-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)azetidine?
The InChIKey is YAJRJPKMVNKLPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3/c1-7(2-9-1)8-10-3-6(4-11-8)5-12-8/h6-7,9H,1-5H2.
What are the key properties of 3-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)azetidine?
3-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)azetidine has a molecular weight of 171.20 g/mol, XLogP of -0.45, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)azetidine is sourced from PubChem (CID 116986828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).