tert-butyl 2-(3,5-dibromo-2-pyridinyl)acetate

C11H13Br2NO2 — CID 133061246

IUPACtert-butyl 2-(3,5-dibromo-2-pyridinyl)acetate
SMILESCC(C)(C)OC(=O)Cc1ncc(Br)cc1Br
InChIInChI=1S/C11H13Br2NO2/c1-11(2,3)16-10(15)5-9-8(13)4-7(12)6-14-9/h4,6H,5H2,1-3H3
InChIKeyWZFQGYQPUGPDSO-UHFFFAOYSA-N
MW351.04 g/mol
LogP3.49
Rot. Bonds2

About tert-butyl 2-(3,5-dibromo-2-pyridinyl)acetate

tert-butyl 2-(3,5-dibromo-2-pyridinyl)acetate (PubChem CID 133061246) has the molecular formula C11H13Br2NO2 and a molecular weight of 351.04 g/mol. Its IUPAC name is tert-butyl 2-(3,5-dibromo-2-pyridinyl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(3,5-dibromo-2-pyridinyl)acetate
PubChem CID133061246
Molecular FormulaC11H13Br2NO2
Molecular Weight351.04 g/mol
Exact Mass348.93
IUPAC Nametert-butyl 2-(3,5-dibromo-2-pyridinyl)acetate
SMILESCC(C)(C)OC(=O)Cc1ncc(Br)cc1Br
InChIInChI=1S/C11H13Br2NO2/c1-11(2,3)16-10(15)5-9-8(13)4-7(12)6-14-9/h4,6H,5H2,1-3H3
InChIKeyWZFQGYQPUGPDSO-UHFFFAOYSA-N
XLogP3.49
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.04
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[(3,5-dibromo-2-pyridinyl)methylamino]carbamate
CID 107237371
tert-butyl N-[2-[(3,5-dibromo-2-pyridinyl)methylamino]ethyl]-N-propylcarbamate
CID 107246256
tert-butyl N-(3,5-dibromo-2-pyridinyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 73213746
tert-butyl N-[2-[(3,5-dibromo-2-pyridinyl)methylamino]pentyl]carbamate
CID 107253827
methyl 2-(3-bromo-5-methoxy-2-pyridinyl)acetate
CID 133098119
(3R)-3-(3,5-dibromo-2-pyridinyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 103840504
5-bromo-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid
CID 116686660
tert-butyl 2-(6-amino-4-ethyl-3-pyridinyl)acetate
CID 131734298
tert-butyl 2-(6-bromopyrrolo[3,2-b]pyridin-1-yl)acetate
CID 138986127
tert-butyl 2-[5-(aminomethyl)-6-methoxypyrazin-2-yl]acetate
CID 158245636
tert-butyl 2-(5-hydroxypyrimidin-2-yl)acetate
CID 133062944
tert-butyl 2-[(5-bromo-2-pyridinyl)amino]acetate
CID 54591947

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3,5-dibromo-2-pyridinyl)acetate?
The IUPAC name of tert-butyl 2-(3,5-dibromo-2-pyridinyl)acetate (CID 133061246) is tert-butyl 2-(3,5-dibromo-2-pyridinyl)acetate.
What is the SMILES notation for tert-butyl 2-(3,5-dibromo-2-pyridinyl)acetate?
The canonical SMILES for tert-butyl 2-(3,5-dibromo-2-pyridinyl)acetate is CC(C)(C)OC(=O)Cc1ncc(Br)cc1Br.
What is the InChIKey of tert-butyl 2-(3,5-dibromo-2-pyridinyl)acetate?
The InChIKey is WZFQGYQPUGPDSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Br2NO2/c1-11(2,3)16-10(15)5-9-8(13)4-7(12)6-14-9/h4,6H,5H2,1-3H3.
What are the key properties of tert-butyl 2-(3,5-dibromo-2-pyridinyl)acetate?
tert-butyl 2-(3,5-dibromo-2-pyridinyl)acetate has a molecular weight of 351.04 g/mol, XLogP of 3.49, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3,5-dibromo-2-pyridinyl)acetate is sourced from PubChem (CID 133061246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).