2,6,7-trioxabicyclo[2.2.2]octan-3-amine

C5H9NO3 — CID 163790059

IUPAC2,6,7-trioxabicyclo[2.2.2]octan-3-amine
SMILESNC1OC2OCC1CO2
InChIInChI=1S/C5H9NO3/c6-4-3-1-7-5(9-4)8-2-3/h3-5H,1-2,6H2
InChIKeyMVXACXCTAKGCSH-UHFFFAOYSA-N
MW131.13 g/mol
LogP-0.75
Rot. Bonds

About 2,6,7-trioxabicyclo[2.2.2]octan-3-amine

2,6,7-trioxabicyclo[2.2.2]octan-3-amine (PubChem CID 163790059) has the molecular formula C5H9NO3 and a molecular weight of 131.13 g/mol. Its IUPAC name is 2,6,7-trioxabicyclo[2.2.2]octan-3-amine.

Molecular Properties

Compound Name2,6,7-trioxabicyclo[2.2.2]octan-3-amine
PubChem CID163790059
Molecular FormulaC5H9NO3
Molecular Weight131.13 g/mol
Exact Mass131.06
IUPAC Name2,6,7-trioxabicyclo[2.2.2]octan-3-amine
SMILESNC1OC2OCC1CO2
InChIInChI=1S/C5H9NO3/c6-4-3-1-7-5(9-4)8-2-3/h3-5H,1-2,6H2
InChIKeyMVXACXCTAKGCSH-UHFFFAOYSA-N
XLogP-0.75
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.13
LogP ≤ 5-0.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1,3-Dioxan-5-yl)methanamine
CID 19104289
2,6-Dioxa-7-aza-bicyclo[2.2.2]octane
CID 57426158
1,3-Dioxan-4-amine
CID 154377452
2-(2,6,7-Trioxabicyclo[2.2.2]octan-1-yl)ethanamine
CID 116986811
2-(2,6,7-Trioxabicyclo[2.2.2]octan-1-yl)propan-1-amine
CID 116986813
(1,3-Dioxan-5-yl)methanamine hydrochloride
CID 170918412

Frequently Asked Questions

What is the IUPAC name of 2,6,7-trioxabicyclo[2.2.2]octan-3-amine?
The IUPAC name of 2,6,7-trioxabicyclo[2.2.2]octan-3-amine (CID 163790059) is 2,6,7-trioxabicyclo[2.2.2]octan-3-amine.
What is the SMILES notation for 2,6,7-trioxabicyclo[2.2.2]octan-3-amine?
The canonical SMILES for 2,6,7-trioxabicyclo[2.2.2]octan-3-amine is NC1OC2OCC1CO2.
What is the InChIKey of 2,6,7-trioxabicyclo[2.2.2]octan-3-amine?
The InChIKey is MVXACXCTAKGCSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO3/c6-4-3-1-7-5(9-4)8-2-3/h3-5H,1-2,6H2.
What are the key properties of 2,6,7-trioxabicyclo[2.2.2]octan-3-amine?
2,6,7-trioxabicyclo[2.2.2]octan-3-amine has a molecular weight of 131.13 g/mol, XLogP of -0.75, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6,7-trioxabicyclo[2.2.2]octan-3-amine is sourced from PubChem (CID 163790059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).