[3-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)oxetan-3-yl]methanamine

C10H17NO4 — CID 116987054

IUPAC[3-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)oxetan-3-yl]methanamine
SMILESCC12COC(C3(CN)COC3)(OC1)OC2
InChIInChI=1S/C10H17NO4/c1-8-3-13-10(14-4-8,15-5-8)9(2-11)6-12-7-9/h2-7,11H2,1H3
InChIKeyZZMMTJRTHKYMJJ-UHFFFAOYSA-N
MW215.25 g/mol
LogP-0.30
Rot. Bonds2

About [3-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)oxetan-3-yl]methanamine

[3-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)oxetan-3-yl]methanamine (PubChem CID 116987054) has the molecular formula C10H17NO4 and a molecular weight of 215.25 g/mol. Its IUPAC name is [3-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)oxetan-3-yl]methanamine.

Molecular Properties

Compound Name[3-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)oxetan-3-yl]methanamine
PubChem CID116987054
Molecular FormulaC10H17NO4
Molecular Weight215.25 g/mol
Exact Mass215.12
IUPAC Name[3-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)oxetan-3-yl]methanamine
SMILESCC12COC(C3(CN)COC3)(OC1)OC2
InChIInChI=1S/C10H17NO4/c1-8-3-13-10(14-4-8,15-5-8)9(2-11)6-12-7-9/h2-7,11H2,1H3
InChIKeyZZMMTJRTHKYMJJ-UHFFFAOYSA-N
XLogP-0.30
TPSA62.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 5-0.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)oxetan-3-yl]methanamine?
The IUPAC name of [3-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)oxetan-3-yl]methanamine (CID 116987054) is [3-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)oxetan-3-yl]methanamine.
What is the SMILES notation for [3-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)oxetan-3-yl]methanamine?
The canonical SMILES for [3-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)oxetan-3-yl]methanamine is CC12COC(C3(CN)COC3)(OC1)OC2.
What is the InChIKey of [3-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)oxetan-3-yl]methanamine?
The InChIKey is ZZMMTJRTHKYMJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO4/c1-8-3-13-10(14-4-8,15-5-8)9(2-11)6-12-7-9/h2-7,11H2,1H3.
What are the key properties of [3-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)oxetan-3-yl]methanamine?
[3-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)oxetan-3-yl]methanamine has a molecular weight of 215.25 g/mol, XLogP of -0.30, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)oxetan-3-yl]methanamine is sourced from PubChem (CID 116987054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).