5-[(2-methylpropan-2-yl)oxycarbonyl]-1-(oxan-4-yl)-2-oxopyridine-4-carboxylic acid

C16H21NO6 — CID 166147709

IUPAC5-[(2-methylpropan-2-yl)oxycarbonyl]-1-(oxan-4-yl)-2-oxopyridine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)c1cn(C2CCOCC2)c(=O)cc1C(=O)O
InChIInChI=1S/C16H21NO6/c1-16(2,3)23-15(21)12-9-17(10-4-6-22-7-5-10)13(18)8-11(12)14(19)20/h8-10H,4-7H2,1-3H3,(H,19,20)
InChIKeyXKUZPKLMAVIVJJ-UHFFFAOYSA-N
MW323.35 g/mol
LogP1.85
Rot. Bonds3

About 5-[(2-methylpropan-2-yl)oxycarbonyl]-1-(oxan-4-yl)-2-oxopyridine-4-carboxylic acid

5-[(2-methylpropan-2-yl)oxycarbonyl]-1-(oxan-4-yl)-2-oxopyridine-4-carboxylic acid (PubChem CID 166147709) has the molecular formula C16H21NO6 and a molecular weight of 323.35 g/mol. Its IUPAC name is 5-[(2-methylpropan-2-yl)oxycarbonyl]-1-(oxan-4-yl)-2-oxopyridine-4-carboxylic acid.

Molecular Properties

Compound Name5-[(2-methylpropan-2-yl)oxycarbonyl]-1-(oxan-4-yl)-2-oxopyridine-4-carboxylic acid
PubChem CID166147709
Molecular FormulaC16H21NO6
Molecular Weight323.35 g/mol
Exact Mass323.14
IUPAC Name5-[(2-methylpropan-2-yl)oxycarbonyl]-1-(oxan-4-yl)-2-oxopyridine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)c1cn(C2CCOCC2)c(=O)cc1C(=O)O
InChIInChI=1S/C16H21NO6/c1-16(2,3)23-15(21)12-9-17(10-4-6-22-7-5-10)13(18)8-11(12)14(19)20/h8-10H,4-7H2,1-3H3,(H,19,20)
InChIKeyXKUZPKLMAVIVJJ-UHFFFAOYSA-N
XLogP1.85
TPSA94.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-methylpropan-2-yl)oxycarbonyl]-1-(oxan-4-yl)-2-oxopyridine-4-carboxylic acid?
The IUPAC name of 5-[(2-methylpropan-2-yl)oxycarbonyl]-1-(oxan-4-yl)-2-oxopyridine-4-carboxylic acid (CID 166147709) is 5-[(2-methylpropan-2-yl)oxycarbonyl]-1-(oxan-4-yl)-2-oxopyridine-4-carboxylic acid.
What is the SMILES notation for 5-[(2-methylpropan-2-yl)oxycarbonyl]-1-(oxan-4-yl)-2-oxopyridine-4-carboxylic acid?
The canonical SMILES for 5-[(2-methylpropan-2-yl)oxycarbonyl]-1-(oxan-4-yl)-2-oxopyridine-4-carboxylic acid is CC(C)(C)OC(=O)c1cn(C2CCOCC2)c(=O)cc1C(=O)O.
What is the InChIKey of 5-[(2-methylpropan-2-yl)oxycarbonyl]-1-(oxan-4-yl)-2-oxopyridine-4-carboxylic acid?
The InChIKey is XKUZPKLMAVIVJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO6/c1-16(2,3)23-15(21)12-9-17(10-4-6-22-7-5-10)13(18)8-11(12)14(19)20/h8-10H,4-7H2,1-3H3,(H,19,20).
What are the key properties of 5-[(2-methylpropan-2-yl)oxycarbonyl]-1-(oxan-4-yl)-2-oxopyridine-4-carboxylic acid?
5-[(2-methylpropan-2-yl)oxycarbonyl]-1-(oxan-4-yl)-2-oxopyridine-4-carboxylic acid has a molecular weight of 323.35 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methylpropan-2-yl)oxycarbonyl]-1-(oxan-4-yl)-2-oxopyridine-4-carboxylic acid is sourced from PubChem (CID 166147709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).