methyl 5-(3,3-difluoroazetidin-1-yl)-6-(2-methoxyethoxy)pyridine-2-carboxylate

C13H16F2N2O4 — CID 71087451

IUPACmethyl 5-(3,3-difluoroazetidin-1-yl)-6-(2-methoxyethoxy)pyridine-2-carboxylate
SMILESCOCCOc1nc(C(=O)OC)ccc1N1CC(F)(F)C1
InChIInChI=1S/C13H16F2N2O4/c1-19-5-6-21-11-10(17-7-13(14,15)8-17)4-3-9(16-11)12(18)20-2/h3-4H,5-8H2,1-2H3
InChIKeyRYYAXWKTYQNUDV-UHFFFAOYSA-N
MW302.28 g/mol
LogP1.35
Rot. Bonds6

About methyl 5-(3,3-difluoroazetidin-1-yl)-6-(2-methoxyethoxy)pyridine-2-carboxylate

methyl 5-(3,3-difluoroazetidin-1-yl)-6-(2-methoxyethoxy)pyridine-2-carboxylate (PubChem CID 71087451) has the molecular formula C13H16F2N2O4 and a molecular weight of 302.28 g/mol. Its IUPAC name is methyl 5-(3,3-difluoroazetidin-1-yl)-6-(2-methoxyethoxy)pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(3,3-difluoroazetidin-1-yl)-6-(2-methoxyethoxy)pyridine-2-carboxylate
PubChem CID71087451
Molecular FormulaC13H16F2N2O4
Molecular Weight302.28 g/mol
Exact Mass302.11
IUPAC Namemethyl 5-(3,3-difluoroazetidin-1-yl)-6-(2-methoxyethoxy)pyridine-2-carboxylate
SMILESCOCCOc1nc(C(=O)OC)ccc1N1CC(F)(F)C1
InChIInChI=1S/C13H16F2N2O4/c1-19-5-6-21-11-10(17-7-13(14,15)8-17)4-3-9(16-11)12(18)20-2/h3-4H,5-8H2,1-2H3
InChIKeyRYYAXWKTYQNUDV-UHFFFAOYSA-N
XLogP1.35
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(3,3-difluoroazetidin-1-yl)-6-(2-methoxyethoxy)pyridine-2-carboxylate?
The IUPAC name of methyl 5-(3,3-difluoroazetidin-1-yl)-6-(2-methoxyethoxy)pyridine-2-carboxylate (CID 71087451) is methyl 5-(3,3-difluoroazetidin-1-yl)-6-(2-methoxyethoxy)pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-(3,3-difluoroazetidin-1-yl)-6-(2-methoxyethoxy)pyridine-2-carboxylate?
The canonical SMILES for methyl 5-(3,3-difluoroazetidin-1-yl)-6-(2-methoxyethoxy)pyridine-2-carboxylate is COCCOc1nc(C(=O)OC)ccc1N1CC(F)(F)C1.
What is the InChIKey of methyl 5-(3,3-difluoroazetidin-1-yl)-6-(2-methoxyethoxy)pyridine-2-carboxylate?
The InChIKey is RYYAXWKTYQNUDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O4/c1-19-5-6-21-11-10(17-7-13(14,15)8-17)4-3-9(16-11)12(18)20-2/h3-4H,5-8H2,1-2H3.
What are the key properties of methyl 5-(3,3-difluoroazetidin-1-yl)-6-(2-methoxyethoxy)pyridine-2-carboxylate?
methyl 5-(3,3-difluoroazetidin-1-yl)-6-(2-methoxyethoxy)pyridine-2-carboxylate has a molecular weight of 302.28 g/mol, XLogP of 1.35, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(3,3-difluoroazetidin-1-yl)-6-(2-methoxyethoxy)pyridine-2-carboxylate is sourced from PubChem (CID 71087451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).