tert-butyl 3-(5-chloropyrazin-2-yl)oxy-2,2-dimethylpropanoate

C13H19ClN2O3 — CID 86698186

IUPACtert-butyl 3-(5-chloropyrazin-2-yl)oxy-2,2-dimethylpropanoate
SMILESCC(C)(C)OC(=O)C(C)(C)COc1cnc(Cl)cn1
InChIInChI=1S/C13H19ClN2O3/c1-12(2,3)19-11(17)13(4,5)8-18-10-7-15-9(14)6-16-10/h6-7H,8H2,1-5H3
InChIKeyOWNNCORJXXWWEL-UHFFFAOYSA-N
MW286.76 g/mol
LogP2.88
Rot. Bonds4

About tert-butyl 3-(5-chloropyrazin-2-yl)oxy-2,2-dimethylpropanoate

tert-butyl 3-(5-chloropyrazin-2-yl)oxy-2,2-dimethylpropanoate (PubChem CID 86698186) has the molecular formula C13H19ClN2O3 and a molecular weight of 286.76 g/mol. Its IUPAC name is tert-butyl 3-(5-chloropyrazin-2-yl)oxy-2,2-dimethylpropanoate.

Molecular Properties

Compound Nametert-butyl 3-(5-chloropyrazin-2-yl)oxy-2,2-dimethylpropanoate
PubChem CID86698186
Molecular FormulaC13H19ClN2O3
Molecular Weight286.76 g/mol
Exact Mass286.11
IUPAC Nametert-butyl 3-(5-chloropyrazin-2-yl)oxy-2,2-dimethylpropanoate
SMILESCC(C)(C)OC(=O)C(C)(C)COc1cnc(Cl)cn1
InChIInChI=1S/C13H19ClN2O3/c1-12(2,3)19-11(17)13(4,5)8-18-10-7-15-9(14)6-16-10/h6-7H,8H2,1-5H3
InChIKeyOWNNCORJXXWWEL-UHFFFAOYSA-N
XLogP2.88
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.76
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(5-chloropyrazin-2-yl)oxy-2,2-dimethylpropanoate?
The IUPAC name of tert-butyl 3-(5-chloropyrazin-2-yl)oxy-2,2-dimethylpropanoate (CID 86698186) is tert-butyl 3-(5-chloropyrazin-2-yl)oxy-2,2-dimethylpropanoate.
What is the SMILES notation for tert-butyl 3-(5-chloropyrazin-2-yl)oxy-2,2-dimethylpropanoate?
The canonical SMILES for tert-butyl 3-(5-chloropyrazin-2-yl)oxy-2,2-dimethylpropanoate is CC(C)(C)OC(=O)C(C)(C)COc1cnc(Cl)cn1.
What is the InChIKey of tert-butyl 3-(5-chloropyrazin-2-yl)oxy-2,2-dimethylpropanoate?
The InChIKey is OWNNCORJXXWWEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O3/c1-12(2,3)19-11(17)13(4,5)8-18-10-7-15-9(14)6-16-10/h6-7H,8H2,1-5H3.
What are the key properties of tert-butyl 3-(5-chloropyrazin-2-yl)oxy-2,2-dimethylpropanoate?
tert-butyl 3-(5-chloropyrazin-2-yl)oxy-2,2-dimethylpropanoate has a molecular weight of 286.76 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(5-chloropyrazin-2-yl)oxy-2,2-dimethylpropanoate is sourced from PubChem (CID 86698186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).