(1S)-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)ethanamine

C8H15NO3 — CID 25194196

IUPAC(1S)-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)ethanamine
SMILESC[C@H](N)C12OCC(C)(CO1)CO2
InChIInChI=1S/C8H15NO3/c1-6(9)8-10-3-7(2,4-11-8)5-12-8/h6H,3-5,9H2,1-2H3/t6-,7?,8?/m0/s1
InChIKeyNSIUGLGBUTXGCA-KKMMWDRVSA-N
MW173.21 g/mol
LogP0.07
Rot. Bonds1

About (1S)-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)ethanamine

(1S)-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)ethanamine (PubChem CID 25194196) has the molecular formula C8H15NO3 and a molecular weight of 173.21 g/mol. Its IUPAC name is (1S)-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)ethanamine.

Molecular Properties

Compound Name(1S)-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)ethanamine
PubChem CID25194196
Molecular FormulaC8H15NO3
Molecular Weight173.21 g/mol
Exact Mass173.11
IUPAC Name(1S)-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)ethanamine
SMILESC[C@H](N)C12OCC(C)(CO1)CO2
InChIInChI=1S/C8H15NO3/c1-6(9)8-10-3-7(2,4-11-8)5-12-8/h6H,3-5,9H2,1-2H3/t6-,7?,8?/m0/s1
InChIKeyNSIUGLGBUTXGCA-KKMMWDRVSA-N
XLogP0.07
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)ethanamine?
The IUPAC name of (1S)-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)ethanamine (CID 25194196) is (1S)-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)ethanamine.
What is the SMILES notation for (1S)-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)ethanamine?
The canonical SMILES for (1S)-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)ethanamine is C[C@H](N)C12OCC(C)(CO1)CO2.
What is the InChIKey of (1S)-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)ethanamine?
The InChIKey is NSIUGLGBUTXGCA-KKMMWDRVSA-N. The full InChI is InChI=1S/C8H15NO3/c1-6(9)8-10-3-7(2,4-11-8)5-12-8/h6H,3-5,9H2,1-2H3/t6-,7?,8?/m0/s1.
What are the key properties of (1S)-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)ethanamine?
(1S)-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)ethanamine has a molecular weight of 173.21 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 (1S)-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)ethanamine is sourced from PubChem (CID 25194196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).