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

C13H17NO4 — CID 141153584

IUPAC3-methyl-4-[(1-methyl-2,6,7-trioxabicyclo[2.2.2]octan-4-yl)methoxy]pyridine
SMILESCc1cnccc1OCC12COC(C)(OC1)OC2
InChIInChI=1S/C13H17NO4/c1-10-5-14-4-3-11(10)15-6-13-7-16-12(2,17-8-13)18-9-13/h3-5H,6-9H2,1-2H3
InChIKeyZFMAUYPKKLASCY-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.51
Rot. Bonds3

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

3-methyl-4-[(1-methyl-2,6,7-trioxabicyclo[2.2.2]octan-4-yl)methoxy]pyridine (PubChem CID 141153584) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 3-methyl-4-[(1-methyl-2,6,7-trioxabicyclo[2.2.2]octan-4-yl)methoxy]pyridine.

Molecular Properties

Compound Name3-methyl-4-[(1-methyl-2,6,7-trioxabicyclo[2.2.2]octan-4-yl)methoxy]pyridine
PubChem CID141153584
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name3-methyl-4-[(1-methyl-2,6,7-trioxabicyclo[2.2.2]octan-4-yl)methoxy]pyridine
SMILESCc1cnccc1OCC12COC(C)(OC1)OC2
InChIInChI=1S/C13H17NO4/c1-10-5-14-4-3-11(10)15-6-13-7-16-12(2,17-8-13)18-9-13/h3-5H,6-9H2,1-2H3
InChIKeyZFMAUYPKKLASCY-UHFFFAOYSA-N
XLogP1.51
TPSA49.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(1-methyl-2,6,7-trioxabicyclo[2.2.2]octan-4-yl)methoxy]pyridine?
The IUPAC name of 3-methyl-4-[(1-methyl-2,6,7-trioxabicyclo[2.2.2]octan-4-yl)methoxy]pyridine (CID 141153584) is 3-methyl-4-[(1-methyl-2,6,7-trioxabicyclo[2.2.2]octan-4-yl)methoxy]pyridine.
What is the SMILES notation for 3-methyl-4-[(1-methyl-2,6,7-trioxabicyclo[2.2.2]octan-4-yl)methoxy]pyridine?
The canonical SMILES for 3-methyl-4-[(1-methyl-2,6,7-trioxabicyclo[2.2.2]octan-4-yl)methoxy]pyridine is Cc1cnccc1OCC12COC(C)(OC1)OC2.
What is the InChIKey of 3-methyl-4-[(1-methyl-2,6,7-trioxabicyclo[2.2.2]octan-4-yl)methoxy]pyridine?
The InChIKey is ZFMAUYPKKLASCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-10-5-14-4-3-11(10)15-6-13-7-16-12(2,17-8-13)18-9-13/h3-5H,6-9H2,1-2H3.
What are the key properties of 3-methyl-4-[(1-methyl-2,6,7-trioxabicyclo[2.2.2]octan-4-yl)methoxy]pyridine?
3-methyl-4-[(1-methyl-2,6,7-trioxabicyclo[2.2.2]octan-4-yl)methoxy]pyridine has a molecular weight of 251.28 g/mol, XLogP of 1.51, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(1-methyl-2,6,7-trioxabicyclo[2.2.2]octan-4-yl)methoxy]pyridine is sourced from PubChem (CID 141153584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).