tert-butyl 2-(4-bromo-5-methoxy-2-oxo-1-pyridinyl)acetate

C12H16BrNO4 — CID 121245841

IUPACtert-butyl 2-(4-bromo-5-methoxy-2-oxo-1-pyridinyl)acetate
SMILESCOc1cn(CC(=O)OC(C)(C)C)c(=O)cc1Br
InChIInChI=1S/C12H16BrNO4/c1-12(2,3)18-11(16)7-14-6-9(17-4)8(13)5-10(14)15/h5-6H,7H2,1-4H3
InChIKeyOIJNJADVHQQWPP-UHFFFAOYSA-N
MW318.17 g/mol
LogP1.96
Rot. Bonds3

About tert-butyl 2-(4-bromo-5-methoxy-2-oxo-1-pyridinyl)acetate

tert-butyl 2-(4-bromo-5-methoxy-2-oxo-1-pyridinyl)acetate (PubChem CID 121245841) has the molecular formula C12H16BrNO4 and a molecular weight of 318.17 g/mol. Its IUPAC name is tert-butyl 2-(4-bromo-5-methoxy-2-oxo-1-pyridinyl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(4-bromo-5-methoxy-2-oxo-1-pyridinyl)acetate
PubChem CID121245841
Molecular FormulaC12H16BrNO4
Molecular Weight318.17 g/mol
Exact Mass317.03
IUPAC Nametert-butyl 2-(4-bromo-5-methoxy-2-oxo-1-pyridinyl)acetate
SMILESCOc1cn(CC(=O)OC(C)(C)C)c(=O)cc1Br
InChIInChI=1S/C12H16BrNO4/c1-12(2,3)18-11(16)7-14-6-9(17-4)8(13)5-10(14)15/h5-6H,7H2,1-4H3
InChIKeyOIJNJADVHQQWPP-UHFFFAOYSA-N
XLogP1.96
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.17
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-bromo-5-methoxy-2-oxo-1-pyridinyl)acetate?
The IUPAC name of tert-butyl 2-(4-bromo-5-methoxy-2-oxo-1-pyridinyl)acetate (CID 121245841) is tert-butyl 2-(4-bromo-5-methoxy-2-oxo-1-pyridinyl)acetate.
What is the SMILES notation for tert-butyl 2-(4-bromo-5-methoxy-2-oxo-1-pyridinyl)acetate?
The canonical SMILES for tert-butyl 2-(4-bromo-5-methoxy-2-oxo-1-pyridinyl)acetate is COc1cn(CC(=O)OC(C)(C)C)c(=O)cc1Br.
What is the InChIKey of tert-butyl 2-(4-bromo-5-methoxy-2-oxo-1-pyridinyl)acetate?
The InChIKey is OIJNJADVHQQWPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO4/c1-12(2,3)18-11(16)7-14-6-9(17-4)8(13)5-10(14)15/h5-6H,7H2,1-4H3.
What are the key properties of tert-butyl 2-(4-bromo-5-methoxy-2-oxo-1-pyridinyl)acetate?
tert-butyl 2-(4-bromo-5-methoxy-2-oxo-1-pyridinyl)acetate has a molecular weight of 318.17 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-bromo-5-methoxy-2-oxo-1-pyridinyl)acetate is sourced from PubChem (CID 121245841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).