tert-butyl 1-(2-methyl-3-pyridinyl)-2-oxopyridine-3-carboxylate

C16H18N2O3 — CID 137450946

IUPACtert-butyl 1-(2-methyl-3-pyridinyl)-2-oxopyridine-3-carboxylate
SMILESCc1ncccc1-n1cccc(C(=O)OC(C)(C)C)c1=O
InChIInChI=1S/C16H18N2O3/c1-11-13(8-5-9-17-11)18-10-6-7-12(14(18)19)15(20)21-16(2,3)4/h5-10H,1-4H3
InChIKeyZYGUHVFOTMWRNL-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.50
Rot. Bonds2

About tert-butyl 1-(2-methyl-3-pyridinyl)-2-oxopyridine-3-carboxylate

tert-butyl 1-(2-methyl-3-pyridinyl)-2-oxopyridine-3-carboxylate (PubChem CID 137450946) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is tert-butyl 1-(2-methyl-3-pyridinyl)-2-oxopyridine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-(2-methyl-3-pyridinyl)-2-oxopyridine-3-carboxylate
PubChem CID137450946
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Nametert-butyl 1-(2-methyl-3-pyridinyl)-2-oxopyridine-3-carboxylate
SMILESCc1ncccc1-n1cccc(C(=O)OC(C)(C)C)c1=O
InChIInChI=1S/C16H18N2O3/c1-11-13(8-5-9-17-11)18-10-6-7-12(14(18)19)15(20)21-16(2,3)4/h5-10H,1-4H3
InChIKeyZYGUHVFOTMWRNL-UHFFFAOYSA-N
XLogP2.50
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-(2-methyl-3-pyridinyl)-2-oxopyridine-3-carboxylate?
The IUPAC name of tert-butyl 1-(2-methyl-3-pyridinyl)-2-oxopyridine-3-carboxylate (CID 137450946) is tert-butyl 1-(2-methyl-3-pyridinyl)-2-oxopyridine-3-carboxylate.
What is the SMILES notation for tert-butyl 1-(2-methyl-3-pyridinyl)-2-oxopyridine-3-carboxylate?
The canonical SMILES for tert-butyl 1-(2-methyl-3-pyridinyl)-2-oxopyridine-3-carboxylate is Cc1ncccc1-n1cccc(C(=O)OC(C)(C)C)c1=O.
What is the InChIKey of tert-butyl 1-(2-methyl-3-pyridinyl)-2-oxopyridine-3-carboxylate?
The InChIKey is ZYGUHVFOTMWRNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-11-13(8-5-9-17-11)18-10-6-7-12(14(18)19)15(20)21-16(2,3)4/h5-10H,1-4H3.
What are the key properties of tert-butyl 1-(2-methyl-3-pyridinyl)-2-oxopyridine-3-carboxylate?
tert-butyl 1-(2-methyl-3-pyridinyl)-2-oxopyridine-3-carboxylate has a molecular weight of 286.33 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-(2-methyl-3-pyridinyl)-2-oxopyridine-3-carboxylate is sourced from PubChem (CID 137450946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).