1-O-tert-butyl 3-O-methyl 2-oxopyridine-1,3-dicarboxylate

C12H15NO5 — CID 102423045

IUPAC1-O-tert-butyl 3-O-methyl 2-oxopyridine-1,3-dicarboxylate
SMILESCOC(=O)c1cccn(C(=O)OC(C)(C)C)c1=O
InChIInChI=1S/C12H15NO5/c1-12(2,3)18-11(16)13-7-5-6-8(9(13)14)10(15)17-4/h5-7H,1-4H3
InChIKeyKABZTDBSGGKFRK-UHFFFAOYSA-N
MW253.25 g/mol
LogP1.42
Rot. Bonds1

About 1-O-tert-butyl 3-O-methyl 2-oxopyridine-1,3-dicarboxylate

1-O-tert-butyl 3-O-methyl 2-oxopyridine-1,3-dicarboxylate (PubChem CID 102423045) has the molecular formula C12H15NO5 and a molecular weight of 253.25 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-methyl 2-oxopyridine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-methyl 2-oxopyridine-1,3-dicarboxylate
PubChem CID102423045
Molecular FormulaC12H15NO5
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Name1-O-tert-butyl 3-O-methyl 2-oxopyridine-1,3-dicarboxylate
SMILESCOC(=O)c1cccn(C(=O)OC(C)(C)C)c1=O
InChIInChI=1S/C12H15NO5/c1-12(2,3)18-11(16)13-7-5-6-8(9(13)14)10(15)17-4/h5-7H,1-4H3
InChIKeyKABZTDBSGGKFRK-UHFFFAOYSA-N
XLogP1.42
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-methyl 2-oxopyridine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-methyl 2-oxopyridine-1,3-dicarboxylate (CID 102423045) is 1-O-tert-butyl 3-O-methyl 2-oxopyridine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-methyl 2-oxopyridine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-methyl 2-oxopyridine-1,3-dicarboxylate is COC(=O)c1cccn(C(=O)OC(C)(C)C)c1=O.
What is the InChIKey of 1-O-tert-butyl 3-O-methyl 2-oxopyridine-1,3-dicarboxylate?
The InChIKey is KABZTDBSGGKFRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5/c1-12(2,3)18-11(16)13-7-5-6-8(9(13)14)10(15)17-4/h5-7H,1-4H3.
What are the key properties of 1-O-tert-butyl 3-O-methyl 2-oxopyridine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-methyl 2-oxopyridine-1,3-dicarboxylate has a molecular weight of 253.25 g/mol, XLogP of 1.42, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-methyl 2-oxopyridine-1,3-dicarboxylate is sourced from PubChem (CID 102423045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).