tert-butyl 2-(3-chloropyrazin-2-yl)propanoate

C11H15ClN2O2 — CID 121221133

IUPACtert-butyl 2-(3-chloropyrazin-2-yl)propanoate
SMILESCC(C(=O)OC(C)(C)C)c1nccnc1Cl
InChIInChI=1S/C11H15ClN2O2/c1-7(10(15)16-11(2,3)4)8-9(12)14-6-5-13-8/h5-7H,1-4H3
InChIKeyRBLCCNZIYWQNAF-UHFFFAOYSA-N
MW242.71 g/mol
LogP2.58
Rot. Bonds2

About tert-butyl 2-(3-chloropyrazin-2-yl)propanoate

tert-butyl 2-(3-chloropyrazin-2-yl)propanoate (PubChem CID 121221133) has the molecular formula C11H15ClN2O2 and a molecular weight of 242.71 g/mol. Its IUPAC name is tert-butyl 2-(3-chloropyrazin-2-yl)propanoate.

Molecular Properties

Compound Nametert-butyl 2-(3-chloropyrazin-2-yl)propanoate
PubChem CID121221133
Molecular FormulaC11H15ClN2O2
Molecular Weight242.71 g/mol
Exact Mass242.08
IUPAC Nametert-butyl 2-(3-chloropyrazin-2-yl)propanoate
SMILESCC(C(=O)OC(C)(C)C)c1nccnc1Cl
InChIInChI=1S/C11H15ClN2O2/c1-7(10(15)16-11(2,3)4)8-9(12)14-6-5-13-8/h5-7H,1-4H3
InChIKeyRBLCCNZIYWQNAF-UHFFFAOYSA-N
XLogP2.58
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.71
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-chloropyrazin-2-yl)propanoate?
The IUPAC name of tert-butyl 2-(3-chloropyrazin-2-yl)propanoate (CID 121221133) is tert-butyl 2-(3-chloropyrazin-2-yl)propanoate.
What is the SMILES notation for tert-butyl 2-(3-chloropyrazin-2-yl)propanoate?
The canonical SMILES for tert-butyl 2-(3-chloropyrazin-2-yl)propanoate is CC(C(=O)OC(C)(C)C)c1nccnc1Cl.
What is the InChIKey of tert-butyl 2-(3-chloropyrazin-2-yl)propanoate?
The InChIKey is RBLCCNZIYWQNAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O2/c1-7(10(15)16-11(2,3)4)8-9(12)14-6-5-13-8/h5-7H,1-4H3.
What are the key properties of tert-butyl 2-(3-chloropyrazin-2-yl)propanoate?
tert-butyl 2-(3-chloropyrazin-2-yl)propanoate has a molecular weight of 242.71 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-chloropyrazin-2-yl)propanoate is sourced from PubChem (CID 121221133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).