ditert-butyl 4-pyridin-4-ylpyridine-2,6-dicarboxylate

C20H24N2O4 — CID 130276187

IUPACditert-butyl 4-pyridin-4-ylpyridine-2,6-dicarboxylate
SMILESCC(C)(C)OC(=O)c1cc(-c2ccncc2)cc(C(=O)OC(C)(C)C)n1
InChIInChI=1S/C20H24N2O4/c1-19(2,3)25-17(23)15-11-14(13-7-9-21-10-8-13)12-16(22-15)18(24)26-20(4,5)6/h7-12H,1-6H3
InChIKeyWOHIVWYZRAIZQT-UHFFFAOYSA-N
MW356.42 g/mol
LogP4.05
Rot. Bonds3

About ditert-butyl 4-pyridin-4-ylpyridine-2,6-dicarboxylate

ditert-butyl 4-pyridin-4-ylpyridine-2,6-dicarboxylate (PubChem CID 130276187) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is ditert-butyl 4-pyridin-4-ylpyridine-2,6-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 4-pyridin-4-ylpyridine-2,6-dicarboxylate
PubChem CID130276187
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Nameditert-butyl 4-pyridin-4-ylpyridine-2,6-dicarboxylate
SMILESCC(C)(C)OC(=O)c1cc(-c2ccncc2)cc(C(=O)OC(C)(C)C)n1
InChIInChI=1S/C20H24N2O4/c1-19(2,3)25-17(23)15-11-14(13-7-9-21-10-8-13)12-16(22-15)18(24)26-20(4,5)6/h7-12H,1-6H3
InChIKeyWOHIVWYZRAIZQT-UHFFFAOYSA-N
XLogP4.05
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 1,6-naphthyridine-2-carboxylate
CID 156739271
methyl 4-pyridin-4-ylpyridine-2-carboxylate
CID 46317488
tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridin-4-ylphenyl]carbamate
CID 58164084
azane;ditert-butyl 6-methylpyrimidine-2,4-dicarboxylate
CID 174755008
bis(3,5-dipyridin-4-ylphenyl)methanone
CID 58240129
tert-butyl 4-chloroquinoline-2-carboxylate
CID 63839515
tert-butyl 6-chloropyridine-2-carboxylate
CID 53217451
tert-butyl 1,5-dimethylpyrazole-3-carboxylate
CID 130485579
ditert-butyl 3,6-bis(2-pyridin-4-ylethynyl)benzene-1,2-dicarboxylate
CID 102527258
ditert-butyl 3-bromopyridine-2,6-dicarboxylate
CID 134117117
tert-butyl azulene-5-carboxylate
CID 67371592
tert-butyl N-[2-(4-pyridin-4-ylphenoxy)ethyl]carbamate
CID 176896349

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 4-pyridin-4-ylpyridine-2,6-dicarboxylate?
The IUPAC name of ditert-butyl 4-pyridin-4-ylpyridine-2,6-dicarboxylate (CID 130276187) is ditert-butyl 4-pyridin-4-ylpyridine-2,6-dicarboxylate.
What is the SMILES notation for ditert-butyl 4-pyridin-4-ylpyridine-2,6-dicarboxylate?
The canonical SMILES for ditert-butyl 4-pyridin-4-ylpyridine-2,6-dicarboxylate is CC(C)(C)OC(=O)c1cc(-c2ccncc2)cc(C(=O)OC(C)(C)C)n1.
What is the InChIKey of ditert-butyl 4-pyridin-4-ylpyridine-2,6-dicarboxylate?
The InChIKey is WOHIVWYZRAIZQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4/c1-19(2,3)25-17(23)15-11-14(13-7-9-21-10-8-13)12-16(22-15)18(24)26-20(4,5)6/h7-12H,1-6H3.
What are the key properties of ditert-butyl 4-pyridin-4-ylpyridine-2,6-dicarboxylate?
ditert-butyl 4-pyridin-4-ylpyridine-2,6-dicarboxylate has a molecular weight of 356.42 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 4-pyridin-4-ylpyridine-2,6-dicarboxylate is sourced from PubChem (CID 130276187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).