3-O-tert-butyl 4-O-methyl 1-(oxan-4-yl)-6-oxopyridine-3,4-dicarboxylate

C17H23NO6 — CID 166147387

IUPAC3-O-tert-butyl 4-O-methyl 1-(oxan-4-yl)-6-oxopyridine-3,4-dicarboxylate
SMILESCOC(=O)c1cc(=O)n(C2CCOCC2)cc1C(=O)OC(C)(C)C
InChIInChI=1S/C17H23NO6/c1-17(2,3)24-16(21)13-10-18(11-5-7-23-8-6-11)14(19)9-12(13)15(20)22-4/h9-11H,5-8H2,1-4H3
InChIKeyJYKMMZOWWQIGCV-UHFFFAOYSA-N
MW337.37 g/mol
LogP1.94
Rot. Bonds3

About 3-O-tert-butyl 4-O-methyl 1-(oxan-4-yl)-6-oxopyridine-3,4-dicarboxylate

3-O-tert-butyl 4-O-methyl 1-(oxan-4-yl)-6-oxopyridine-3,4-dicarboxylate (PubChem CID 166147387) has the molecular formula C17H23NO6 and a molecular weight of 337.37 g/mol. Its IUPAC name is 3-O-tert-butyl 4-O-methyl 1-(oxan-4-yl)-6-oxopyridine-3,4-dicarboxylate.

Molecular Properties

Compound Name3-O-tert-butyl 4-O-methyl 1-(oxan-4-yl)-6-oxopyridine-3,4-dicarboxylate
PubChem CID166147387
Molecular FormulaC17H23NO6
Molecular Weight337.37 g/mol
Exact Mass337.15
IUPAC Name3-O-tert-butyl 4-O-methyl 1-(oxan-4-yl)-6-oxopyridine-3,4-dicarboxylate
SMILESCOC(=O)c1cc(=O)n(C2CCOCC2)cc1C(=O)OC(C)(C)C
InChIInChI=1S/C17H23NO6/c1-17(2,3)24-16(21)13-10-18(11-5-7-23-8-6-11)14(19)9-12(13)15(20)22-4/h9-11H,5-8H2,1-4H3
InChIKeyJYKMMZOWWQIGCV-UHFFFAOYSA-N
XLogP1.94
TPSA83.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 4-O-methyl 1-(oxan-4-yl)-6-oxopyridine-3,4-dicarboxylate?
The IUPAC name of 3-O-tert-butyl 4-O-methyl 1-(oxan-4-yl)-6-oxopyridine-3,4-dicarboxylate (CID 166147387) is 3-O-tert-butyl 4-O-methyl 1-(oxan-4-yl)-6-oxopyridine-3,4-dicarboxylate.
What is the SMILES notation for 3-O-tert-butyl 4-O-methyl 1-(oxan-4-yl)-6-oxopyridine-3,4-dicarboxylate?
The canonical SMILES for 3-O-tert-butyl 4-O-methyl 1-(oxan-4-yl)-6-oxopyridine-3,4-dicarboxylate is COC(=O)c1cc(=O)n(C2CCOCC2)cc1C(=O)OC(C)(C)C.
What is the InChIKey of 3-O-tert-butyl 4-O-methyl 1-(oxan-4-yl)-6-oxopyridine-3,4-dicarboxylate?
The InChIKey is JYKMMZOWWQIGCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO6/c1-17(2,3)24-16(21)13-10-18(11-5-7-23-8-6-11)14(19)9-12(13)15(20)22-4/h9-11H,5-8H2,1-4H3.
What are the key properties of 3-O-tert-butyl 4-O-methyl 1-(oxan-4-yl)-6-oxopyridine-3,4-dicarboxylate?
3-O-tert-butyl 4-O-methyl 1-(oxan-4-yl)-6-oxopyridine-3,4-dicarboxylate has a molecular weight of 337.37 g/mol, XLogP of 1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 4-O-methyl 1-(oxan-4-yl)-6-oxopyridine-3,4-dicarboxylate is sourced from PubChem (CID 166147387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).