tert-butyl 5-fluoropyrazine-2-carboxylate

C9H11FN2O2 — CID 44586031

IUPACtert-butyl 5-fluoropyrazine-2-carboxylate
SMILESCC(C)(C)OC(=O)c1cnc(F)cn1
InChIInChI=1S/C9H11FN2O2/c1-9(2,3)14-8(13)6-4-12-7(10)5-11-6/h4-5H,1-3H3
InChIKeyOUBZFFSUYKYEIL-UHFFFAOYSA-N
MW198.20 g/mol
LogP1.57
Rot. Bonds1

About tert-butyl 5-fluoropyrazine-2-carboxylate

tert-butyl 5-fluoropyrazine-2-carboxylate (PubChem CID 44586031) has the molecular formula C9H11FN2O2 and a molecular weight of 198.20 g/mol. Its IUPAC name is tert-butyl 5-fluoropyrazine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-fluoropyrazine-2-carboxylate
PubChem CID44586031
Molecular FormulaC9H11FN2O2
Molecular Weight198.20 g/mol
Exact Mass198.08
IUPAC Nametert-butyl 5-fluoropyrazine-2-carboxylate
SMILESCC(C)(C)OC(=O)c1cnc(F)cn1
InChIInChI=1S/C9H11FN2O2/c1-9(2,3)14-8(13)6-4-12-7(10)5-11-6/h4-5H,1-3H3
InChIKeyOUBZFFSUYKYEIL-UHFFFAOYSA-N
XLogP1.57
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.20
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-fluoropyrazine-2-carboxylate?
The IUPAC name of tert-butyl 5-fluoropyrazine-2-carboxylate (CID 44586031) is tert-butyl 5-fluoropyrazine-2-carboxylate.
What is the SMILES notation for tert-butyl 5-fluoropyrazine-2-carboxylate?
The canonical SMILES for tert-butyl 5-fluoropyrazine-2-carboxylate is CC(C)(C)OC(=O)c1cnc(F)cn1.
What is the InChIKey of tert-butyl 5-fluoropyrazine-2-carboxylate?
The InChIKey is OUBZFFSUYKYEIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11FN2O2/c1-9(2,3)14-8(13)6-4-12-7(10)5-11-6/h4-5H,1-3H3.
What are the key properties of tert-butyl 5-fluoropyrazine-2-carboxylate?
tert-butyl 5-fluoropyrazine-2-carboxylate has a molecular weight of 198.20 g/mol, XLogP of 1.57, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-fluoropyrazine-2-carboxylate is sourced from PubChem (CID 44586031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).