1-[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]-4-oxopyridine-3-carboxylic acid

C12H17NO4 — CID 139462340

IUPAC1-[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]-4-oxopyridine-3-carboxylic acid
SMILESCC(C)(C)[C@H](CO)n1ccc(=O)c(C(=O)O)c1
InChIInChI=1S/C12H17NO4/c1-12(2,3)10(7-14)13-5-4-9(15)8(6-13)11(16)17/h4-6,10,14H,7H2,1-3H3,(H,16,17)/t10-/m0/s1
InChIKeyZJWOZPQODZXAAZ-JTQLQIEISA-N
MW239.27 g/mol
LogP1.13
Rot. Bonds3

About 1-[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]-4-oxopyridine-3-carboxylic acid

1-[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]-4-oxopyridine-3-carboxylic acid (PubChem CID 139462340) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 1-[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]-4-oxopyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]-4-oxopyridine-3-carboxylic acid
PubChem CID139462340
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name1-[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]-4-oxopyridine-3-carboxylic acid
SMILESCC(C)(C)[C@H](CO)n1ccc(=O)c(C(=O)O)c1
InChIInChI=1S/C12H17NO4/c1-12(2,3)10(7-14)13-5-4-9(15)8(6-13)11(16)17/h4-6,10,14H,7H2,1-3H3,(H,16,17)/t10-/m0/s1
InChIKeyZJWOZPQODZXAAZ-JTQLQIEISA-N
XLogP1.13
TPSA79.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]-4-oxopyridine-3-carboxylic acid?
The IUPAC name of 1-[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]-4-oxopyridine-3-carboxylic acid (CID 139462340) is 1-[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]-4-oxopyridine-3-carboxylic acid.
What is the SMILES notation for 1-[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]-4-oxopyridine-3-carboxylic acid?
The canonical SMILES for 1-[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]-4-oxopyridine-3-carboxylic acid is CC(C)(C)[C@H](CO)n1ccc(=O)c(C(=O)O)c1.
What is the InChIKey of 1-[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]-4-oxopyridine-3-carboxylic acid?
The InChIKey is ZJWOZPQODZXAAZ-JTQLQIEISA-N. The full InChI is InChI=1S/C12H17NO4/c1-12(2,3)10(7-14)13-5-4-9(15)8(6-13)11(16)17/h4-6,10,14H,7H2,1-3H3,(H,16,17)/t10-/m0/s1.
What are the key properties of 1-[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]-4-oxopyridine-3-carboxylic acid?
1-[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]-4-oxopyridine-3-carboxylic acid has a molecular weight of 239.27 g/mol, XLogP of 1.13, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-1-hydroxy-3,3-dimethylbutan-2-yl]-4-oxopyridine-3-carboxylic acid is sourced from PubChem (CID 139462340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).