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

C9H15NO4 — CID 116986921

IUPAC[3-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)oxetan-3-yl]methanamine
SMILESNCC1(C23OCC(CO2)CO3)COC1
InChIInChI=1S/C9H15NO4/c10-4-8(5-11-6-8)9-12-1-7(2-13-9)3-14-9/h7H,1-6,10H2
InChIKeyNFGKIERMOQAJTF-UHFFFAOYSA-N
MW201.22 g/mol
LogP-0.69
Rot. Bonds2

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

[3-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)oxetan-3-yl]methanamine (PubChem CID 116986921) has the molecular formula C9H15NO4 and a molecular weight of 201.22 g/mol. Its IUPAC name is [3-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)oxetan-3-yl]methanamine.

Molecular Properties

Compound Name[3-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)oxetan-3-yl]methanamine
PubChem CID116986921
Molecular FormulaC9H15NO4
Molecular Weight201.22 g/mol
Exact Mass201.10
IUPAC Name[3-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)oxetan-3-yl]methanamine
SMILESNCC1(C23OCC(CO2)CO3)COC1
InChIInChI=1S/C9H15NO4/c10-4-8(5-11-6-8)9-12-1-7(2-13-9)3-14-9/h7H,1-6,10H2
InChIKeyNFGKIERMOQAJTF-UHFFFAOYSA-N
XLogP-0.69
TPSA62.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 5-0.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)oxetan-3-yl]methanamine?
The IUPAC name of [3-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)oxetan-3-yl]methanamine (CID 116986921) is [3-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)oxetan-3-yl]methanamine.
What is the SMILES notation for [3-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)oxetan-3-yl]methanamine?
The canonical SMILES for [3-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)oxetan-3-yl]methanamine is NCC1(C23OCC(CO2)CO3)COC1.
What is the InChIKey of [3-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)oxetan-3-yl]methanamine?
The InChIKey is NFGKIERMOQAJTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO4/c10-4-8(5-11-6-8)9-12-1-7(2-13-9)3-14-9/h7H,1-6,10H2.
What are the key properties of [3-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)oxetan-3-yl]methanamine?
[3-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)oxetan-3-yl]methanamine has a molecular weight of 201.22 g/mol, XLogP of -0.69, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)oxetan-3-yl]methanamine is sourced from PubChem (CID 116986921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).