tert-butyl 2-[(4-hydroxy-2-oxo-1,5,6,8-tetrahydropyrano[3,4-b]pyridine-3-carbonyl)amino]acetate

C15H20N2O6 — CID 118978377

IUPACtert-butyl 2-[(4-hydroxy-2-oxo-1,5,6,8-tetrahydropyrano[3,4-b]pyridine-3-carbonyl)amino]acetate
SMILESCC(C)(C)OC(=O)CNC(=O)c1c(O)c2c([nH]c1=O)COCC2
InChIInChI=1S/C15H20N2O6/c1-15(2,3)23-10(18)6-16-13(20)11-12(19)8-4-5-22-7-9(8)17-14(11)21/h4-7H2,1-3H3,(H,16,20)(H2,17,19,21)
InChIKeyUMSXYWHWUPLGQY-UHFFFAOYSA-N
MW324.33 g/mol
LogP0.22
Rot. Bonds3

About tert-butyl 2-[(4-hydroxy-2-oxo-1,5,6,8-tetrahydropyrano[3,4-b]pyridine-3-carbonyl)amino]acetate

tert-butyl 2-[(4-hydroxy-2-oxo-1,5,6,8-tetrahydropyrano[3,4-b]pyridine-3-carbonyl)amino]acetate (PubChem CID 118978377) has the molecular formula C15H20N2O6 and a molecular weight of 324.33 g/mol. Its IUPAC name is tert-butyl 2-[(4-hydroxy-2-oxo-1,5,6,8-tetrahydropyrano[3,4-b]pyridine-3-carbonyl)amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(4-hydroxy-2-oxo-1,5,6,8-tetrahydropyrano[3,4-b]pyridine-3-carbonyl)amino]acetate
PubChem CID118978377
Molecular FormulaC15H20N2O6
Molecular Weight324.33 g/mol
Exact Mass324.13
IUPAC Nametert-butyl 2-[(4-hydroxy-2-oxo-1,5,6,8-tetrahydropyrano[3,4-b]pyridine-3-carbonyl)amino]acetate
SMILESCC(C)(C)OC(=O)CNC(=O)c1c(O)c2c([nH]c1=O)COCC2
InChIInChI=1S/C15H20N2O6/c1-15(2,3)23-10(18)6-16-13(20)11-12(19)8-4-5-22-7-9(8)17-14(11)21/h4-7H2,1-3H3,(H,16,20)(H2,17,19,21)
InChIKeyUMSXYWHWUPLGQY-UHFFFAOYSA-N
XLogP0.22
TPSA117.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 50.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4-hydroxy-2-oxo-1,5,6,8-tetrahydropyrano[3,4-b]pyridine-3-carbonyl)amino]acetate?
The IUPAC name of tert-butyl 2-[(4-hydroxy-2-oxo-1,5,6,8-tetrahydropyrano[3,4-b]pyridine-3-carbonyl)amino]acetate (CID 118978377) is tert-butyl 2-[(4-hydroxy-2-oxo-1,5,6,8-tetrahydropyrano[3,4-b]pyridine-3-carbonyl)amino]acetate.
What is the SMILES notation for tert-butyl 2-[(4-hydroxy-2-oxo-1,5,6,8-tetrahydropyrano[3,4-b]pyridine-3-carbonyl)amino]acetate?
The canonical SMILES for tert-butyl 2-[(4-hydroxy-2-oxo-1,5,6,8-tetrahydropyrano[3,4-b]pyridine-3-carbonyl)amino]acetate is CC(C)(C)OC(=O)CNC(=O)c1c(O)c2c([nH]c1=O)COCC2.
What is the InChIKey of tert-butyl 2-[(4-hydroxy-2-oxo-1,5,6,8-tetrahydropyrano[3,4-b]pyridine-3-carbonyl)amino]acetate?
The InChIKey is UMSXYWHWUPLGQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O6/c1-15(2,3)23-10(18)6-16-13(20)11-12(19)8-4-5-22-7-9(8)17-14(11)21/h4-7H2,1-3H3,(H,16,20)(H2,17,19,21).
What are the key properties of tert-butyl 2-[(4-hydroxy-2-oxo-1,5,6,8-tetrahydropyrano[3,4-b]pyridine-3-carbonyl)amino]acetate?
tert-butyl 2-[(4-hydroxy-2-oxo-1,5,6,8-tetrahydropyrano[3,4-b]pyridine-3-carbonyl)amino]acetate has a molecular weight of 324.33 g/mol, XLogP of 0.22, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4-hydroxy-2-oxo-1,5,6,8-tetrahydropyrano[3,4-b]pyridine-3-carbonyl)amino]acetate is sourced from PubChem (CID 118978377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).