ditert-butyl 3-bromopyridine-2,6-dicarboxylate

C15H20BrNO4 — CID 134117117

IUPACditert-butyl 3-bromopyridine-2,6-dicarboxylate
SMILESCC(C)(C)OC(=O)c1ccc(Br)c(C(=O)OC(C)(C)C)n1
InChIInChI=1S/C15H20BrNO4/c1-14(2,3)20-12(18)10-8-7-9(16)11(17-10)13(19)21-15(4,5)6/h7-8H,1-6H3
InChIKeyOJKUGWNKGOUJFZ-UHFFFAOYSA-N
MW358.23 g/mol
LogP3.75
Rot. Bonds2

About ditert-butyl 3-bromopyridine-2,6-dicarboxylate

ditert-butyl 3-bromopyridine-2,6-dicarboxylate (PubChem CID 134117117) has the molecular formula C15H20BrNO4 and a molecular weight of 358.23 g/mol. Its IUPAC name is ditert-butyl 3-bromopyridine-2,6-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 3-bromopyridine-2,6-dicarboxylate
PubChem CID134117117
Molecular FormulaC15H20BrNO4
Molecular Weight358.23 g/mol
Exact Mass357.06
IUPAC Nameditert-butyl 3-bromopyridine-2,6-dicarboxylate
SMILESCC(C)(C)OC(=O)c1ccc(Br)c(C(=O)OC(C)(C)C)n1
InChIInChI=1S/C15H20BrNO4/c1-14(2,3)20-12(18)10-8-7-9(16)11(17-10)13(19)21-15(4,5)6/h7-8H,1-6H3
InChIKeyOJKUGWNKGOUJFZ-UHFFFAOYSA-N
XLogP3.75
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.23
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl 3-bromopyridine-2,6-dicarboxylate?
The IUPAC name of ditert-butyl 3-bromopyridine-2,6-dicarboxylate (CID 134117117) is ditert-butyl 3-bromopyridine-2,6-dicarboxylate.
What is the SMILES notation for ditert-butyl 3-bromopyridine-2,6-dicarboxylate?
The canonical SMILES for ditert-butyl 3-bromopyridine-2,6-dicarboxylate is CC(C)(C)OC(=O)c1ccc(Br)c(C(=O)OC(C)(C)C)n1.
What is the InChIKey of ditert-butyl 3-bromopyridine-2,6-dicarboxylate?
The InChIKey is OJKUGWNKGOUJFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO4/c1-14(2,3)20-12(18)10-8-7-9(16)11(17-10)13(19)21-15(4,5)6/h7-8H,1-6H3.
What are the key properties of ditert-butyl 3-bromopyridine-2,6-dicarboxylate?
ditert-butyl 3-bromopyridine-2,6-dicarboxylate has a molecular weight of 358.23 g/mol, XLogP of 3.75, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 3-bromopyridine-2,6-dicarboxylate is sourced from PubChem (CID 134117117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).