1-[(2R,3R,4R)-3-fluoro-4-hydroxy-3-methyl-5-methylideneoxolan-2-yl]pyridine-2,4-dione

C11H12FNO4 — CID 158127425

IUPAC1-[(2R,3R,4R)-3-fluoro-4-hydroxy-3-methyl-5-methylideneoxolan-2-yl]pyridine-2,4-dione
SMILESC=C1O[C@@H](N2C=CC(=O)CC2=O)[C@](C)(F)[C@@H]1O
InChIInChI=1S/C11H12FNO4/c1-6-9(16)11(2,12)10(17-6)13-4-3-7(14)5-8(13)15/h3-4,9-10,16H,1,5H2,2H3/t9-,10-,11-/m1/s1
InChIKeyJELWXRNKEWOUSD-GMTAPVOTSA-N
MW241.22 g/mol
LogP0.26
Rot. Bonds1

About 1-[(2R,3R,4R)-3-fluoro-4-hydroxy-3-methyl-5-methylideneoxolan-2-yl]pyridine-2,4-dione

1-[(2R,3R,4R)-3-fluoro-4-hydroxy-3-methyl-5-methylideneoxolan-2-yl]pyridine-2,4-dione (PubChem CID 158127425) has the molecular formula C11H12FNO4 and a molecular weight of 241.22 g/mol. Its IUPAC name is 1-[(2R,3R,4R)-3-fluoro-4-hydroxy-3-methyl-5-methylideneoxolan-2-yl]pyridine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3R,4R)-3-fluoro-4-hydroxy-3-methyl-5-methylideneoxolan-2-yl]pyridine-2,4-dione
PubChem CID158127425
Molecular FormulaC11H12FNO4
Molecular Weight241.22 g/mol
Exact Mass241.08
IUPAC Name1-[(2R,3R,4R)-3-fluoro-4-hydroxy-3-methyl-5-methylideneoxolan-2-yl]pyridine-2,4-dione
SMILESC=C1O[C@@H](N2C=CC(=O)CC2=O)[C@](C)(F)[C@@H]1O
InChIInChI=1S/C11H12FNO4/c1-6-9(16)11(2,12)10(17-6)13-4-3-7(14)5-8(13)15/h3-4,9-10,16H,1,5H2,2H3/t9-,10-,11-/m1/s1
InChIKeyJELWXRNKEWOUSD-GMTAPVOTSA-N
XLogP0.26
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.22
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4R)-3-fluoro-4-hydroxy-3-methyl-5-methylideneoxolan-2-yl]pyridine-2,4-dione?
The IUPAC name of 1-[(2R,3R,4R)-3-fluoro-4-hydroxy-3-methyl-5-methylideneoxolan-2-yl]pyridine-2,4-dione (CID 158127425) is 1-[(2R,3R,4R)-3-fluoro-4-hydroxy-3-methyl-5-methylideneoxolan-2-yl]pyridine-2,4-dione.
What is the SMILES notation for 1-[(2R,3R,4R)-3-fluoro-4-hydroxy-3-methyl-5-methylideneoxolan-2-yl]pyridine-2,4-dione?
The canonical SMILES for 1-[(2R,3R,4R)-3-fluoro-4-hydroxy-3-methyl-5-methylideneoxolan-2-yl]pyridine-2,4-dione is C=C1O[C@@H](N2C=CC(=O)CC2=O)[C@](C)(F)[C@@H]1O.
What is the InChIKey of 1-[(2R,3R,4R)-3-fluoro-4-hydroxy-3-methyl-5-methylideneoxolan-2-yl]pyridine-2,4-dione?
The InChIKey is JELWXRNKEWOUSD-GMTAPVOTSA-N. The full InChI is InChI=1S/C11H12FNO4/c1-6-9(16)11(2,12)10(17-6)13-4-3-7(14)5-8(13)15/h3-4,9-10,16H,1,5H2,2H3/t9-,10-,11-/m1/s1.
What are the key properties of 1-[(2R,3R,4R)-3-fluoro-4-hydroxy-3-methyl-5-methylideneoxolan-2-yl]pyridine-2,4-dione?
1-[(2R,3R,4R)-3-fluoro-4-hydroxy-3-methyl-5-methylideneoxolan-2-yl]pyridine-2,4-dione has a molecular weight of 241.22 g/mol, XLogP of 0.26, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4R)-3-fluoro-4-hydroxy-3-methyl-5-methylideneoxolan-2-yl]pyridine-2,4-dione is sourced from PubChem (CID 158127425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).