(2,6-dimethyloxan-4-yl) 3-fluoropyridine-4-carboxylate

C13H16FNO3 — CID 105076039

IUPAC(2,6-dimethyloxan-4-yl) 3-fluoropyridine-4-carboxylate
SMILESCC1CC(OC(=O)c2ccncc2F)CC(C)O1
InChIInChI=1S/C13H16FNO3/c1-8-5-10(6-9(2)17-8)18-13(16)11-3-4-15-7-12(11)14/h3-4,7-10H,5-6H2,1-2H3
InChIKeyQDQJRYOQLQDAAG-UHFFFAOYSA-N
MW253.27 g/mol
LogP2.33
Rot. Bonds2

About (2,6-dimethyloxan-4-yl) 3-fluoropyridine-4-carboxylate

(2,6-dimethyloxan-4-yl) 3-fluoropyridine-4-carboxylate (PubChem CID 105076039) has the molecular formula C13H16FNO3 and a molecular weight of 253.27 g/mol. Its IUPAC name is (2,6-dimethyloxan-4-yl) 3-fluoropyridine-4-carboxylate.

Molecular Properties

Compound Name(2,6-dimethyloxan-4-yl) 3-fluoropyridine-4-carboxylate
PubChem CID105076039
Molecular FormulaC13H16FNO3
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Name(2,6-dimethyloxan-4-yl) 3-fluoropyridine-4-carboxylate
SMILESCC1CC(OC(=O)c2ccncc2F)CC(C)O1
InChIInChI=1S/C13H16FNO3/c1-8-5-10(6-9(2)17-8)18-13(16)11-3-4-15-7-12(11)14/h3-4,7-10H,5-6H2,1-2H3
InChIKeyQDQJRYOQLQDAAG-UHFFFAOYSA-N
XLogP2.33
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2,6-dimethyloxan-4-yl) 3-fluoropyridine-4-carboxylate?
The IUPAC name of (2,6-dimethyloxan-4-yl) 3-fluoropyridine-4-carboxylate (CID 105076039) is (2,6-dimethyloxan-4-yl) 3-fluoropyridine-4-carboxylate.
What is the SMILES notation for (2,6-dimethyloxan-4-yl) 3-fluoropyridine-4-carboxylate?
The canonical SMILES for (2,6-dimethyloxan-4-yl) 3-fluoropyridine-4-carboxylate is CC1CC(OC(=O)c2ccncc2F)CC(C)O1.
What is the InChIKey of (2,6-dimethyloxan-4-yl) 3-fluoropyridine-4-carboxylate?
The InChIKey is QDQJRYOQLQDAAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3/c1-8-5-10(6-9(2)17-8)18-13(16)11-3-4-15-7-12(11)14/h3-4,7-10H,5-6H2,1-2H3.
What are the key properties of (2,6-dimethyloxan-4-yl) 3-fluoropyridine-4-carboxylate?
(2,6-dimethyloxan-4-yl) 3-fluoropyridine-4-carboxylate has a molecular weight of 253.27 g/mol, XLogP of 2.33, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethyloxan-4-yl) 3-fluoropyridine-4-carboxylate is sourced from PubChem (CID 105076039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).