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

C9H15NO3 — CID 116986847

IUPAC3-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)cyclobutan-1-amine
SMILESNC1CC(C23OCC(CO2)CO3)C1
InChIInChI=1S/C9H15NO3/c10-8-1-7(2-8)9-11-3-6(4-12-9)5-13-9/h6-8H,1-5,10H2
InChIKeyIZJDUIGFTIZWIS-UHFFFAOYSA-N
MW185.22 g/mol
LogP0.07
Rot. Bonds1

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

3-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)cyclobutan-1-amine (PubChem CID 116986847) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is 3-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)cyclobutan-1-amine.

Molecular Properties

Compound Name3-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)cyclobutan-1-amine
PubChem CID116986847
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Name3-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)cyclobutan-1-amine
SMILESNC1CC(C23OCC(CO2)CO3)C1
InChIInChI=1S/C9H15NO3/c10-8-1-7(2-8)9-11-3-6(4-12-9)5-13-9/h6-8H,1-5,10H2
InChIKeyIZJDUIGFTIZWIS-UHFFFAOYSA-N
XLogP0.07
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,6,7-trioxabicyclo[2.2.2]octan-1-amine
CID 116986869
1-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)cyclopropan-1-amine
CID 116986941
9,9-difluorobicyclo[3.3.1]nonan-3-amine
CID 154848948
1-tert-butyl-2,6,7-trioxabicyclo[2.2.2]octane
CID 67902478
3-[3-(oxan-4-yl)oxetan-3-yl]cyclobutan-1-amine
CID 116871358
3-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-1-amine
CID 116986817
(3S)-1-oxaspiro[4.4]nonan-3-amine
CID 42546206
3-[3-(2,4,5-trimethylphenyl)oxetan-3-yl]cyclobutan-1-amine
CID 116871328
1-N-methyl-1-N-(oxolan-3-yl)cyclobutane-1,3-diamine
CID 82746077
3a-fluoro-2,3,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
CID 138719512
3-aminocyclobutane-1-thiol
CID 123213773
bicyclo[3.2.0]heptan-3-amine
CID 53402094

Frequently Asked Questions

What is the IUPAC name of 3-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)cyclobutan-1-amine?
The IUPAC name of 3-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)cyclobutan-1-amine (CID 116986847) is 3-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)cyclobutan-1-amine.
What is the SMILES notation for 3-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)cyclobutan-1-amine?
The canonical SMILES for 3-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)cyclobutan-1-amine is NC1CC(C23OCC(CO2)CO3)C1.
What is the InChIKey of 3-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)cyclobutan-1-amine?
The InChIKey is IZJDUIGFTIZWIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3/c10-8-1-7(2-8)9-11-3-6(4-12-9)5-13-9/h6-8H,1-5,10H2.
What are the key properties of 3-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)cyclobutan-1-amine?
3-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)cyclobutan-1-amine has a molecular weight of 185.22 g/mol, XLogP of 0.07, 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)cyclobutan-1-amine is sourced from PubChem (CID 116986847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).