ditert-butyl 2H-pyridine-1,2-dicarboxylate

C15H23NO4 — CID 172856453

IUPACditert-butyl 2H-pyridine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)C1C=CC=CN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H23NO4/c1-14(2,3)19-12(17)11-9-7-8-10-16(11)13(18)20-15(4,5)6/h7-11H,1-6H3
InChIKeyYTRINKHOJODXGD-UHFFFAOYSA-N
MW281.35 g/mol
LogP3.02
Rot. Bonds1

About ditert-butyl 2H-pyridine-1,2-dicarboxylate

ditert-butyl 2H-pyridine-1,2-dicarboxylate (PubChem CID 172856453) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is ditert-butyl 2H-pyridine-1,2-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 2H-pyridine-1,2-dicarboxylate
PubChem CID172856453
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Nameditert-butyl 2H-pyridine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)C1C=CC=CN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H23NO4/c1-14(2,3)19-12(17)11-9-7-8-10-16(11)13(18)20-15(4,5)6/h7-11H,1-6H3
InChIKeyYTRINKHOJODXGD-UHFFFAOYSA-N
XLogP3.02
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2H-pyridine-1,2-dicarboxylate?
The IUPAC name of ditert-butyl 2H-pyridine-1,2-dicarboxylate (CID 172856453) is ditert-butyl 2H-pyridine-1,2-dicarboxylate.
What is the SMILES notation for ditert-butyl 2H-pyridine-1,2-dicarboxylate?
The canonical SMILES for ditert-butyl 2H-pyridine-1,2-dicarboxylate is CC(C)(C)OC(=O)C1C=CC=CN1C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 2H-pyridine-1,2-dicarboxylate?
The InChIKey is YTRINKHOJODXGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4/c1-14(2,3)19-12(17)11-9-7-8-10-16(11)13(18)20-15(4,5)6/h7-11H,1-6H3.
What are the key properties of ditert-butyl 2H-pyridine-1,2-dicarboxylate?
ditert-butyl 2H-pyridine-1,2-dicarboxylate has a molecular weight of 281.35 g/mol, XLogP of 3.02, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2H-pyridine-1,2-dicarboxylate is sourced from PubChem (CID 172856453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).