methyl 5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxylate

C9H9F2N3O2 — CID 86682321

IUPACmethyl 5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxylate
SMILESCOC(=O)c1cnc(N2CC(F)(F)C2)cn1
InChIInChI=1S/C9H9F2N3O2/c1-16-8(15)6-2-13-7(3-12-6)14-4-9(10,11)5-14/h2-3H,4-5H2,1H3
InChIKeyAMUAICMVXFWKMO-UHFFFAOYSA-N
MW229.19 g/mol
LogP0.72
Rot. Bonds2

About methyl 5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxylate

methyl 5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxylate (PubChem CID 86682321) has the molecular formula C9H9F2N3O2 and a molecular weight of 229.19 g/mol. Its IUPAC name is methyl 5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxylate
PubChem CID86682321
Molecular FormulaC9H9F2N3O2
Molecular Weight229.19 g/mol
Exact Mass229.07
IUPAC Namemethyl 5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxylate
SMILESCOC(=O)c1cnc(N2CC(F)(F)C2)cn1
InChIInChI=1S/C9H9F2N3O2/c1-16-8(15)6-2-13-7(3-12-6)14-4-9(10,11)5-14/h2-3H,4-5H2,1H3
InChIKeyAMUAICMVXFWKMO-UHFFFAOYSA-N
XLogP0.72
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.19
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxylate?
The IUPAC name of methyl 5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxylate (CID 86682321) is methyl 5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxylate.
What is the SMILES notation for methyl 5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxylate?
The canonical SMILES for methyl 5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxylate is COC(=O)c1cnc(N2CC(F)(F)C2)cn1.
What is the InChIKey of methyl 5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxylate?
The InChIKey is AMUAICMVXFWKMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F2N3O2/c1-16-8(15)6-2-13-7(3-12-6)14-4-9(10,11)5-14/h2-3H,4-5H2,1H3.
What are the key properties of methyl 5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxylate?
methyl 5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxylate has a molecular weight of 229.19 g/mol, XLogP of 0.72, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(3,3-difluoroazetidin-1-yl)pyrazine-2-carboxylate is sourced from PubChem (CID 86682321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).