1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridine-2,4-dione

C10H11F2NO5 — CID 142710993

IUPAC1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridine-2,4-dione
SMILESO=C1C=CN([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)C(=O)C1
InChIInChI=1S/C10H11F2NO5/c11-10(12)8(17)6(4-14)18-9(10)13-2-1-5(15)3-7(13)16/h1-2,6,8-9,14,17H,3-4H2/t6-,8-,9-/m1/s1
InChIKeySAPCZMQBVXPMJE-FTLITQJKSA-N
MW263.20 g/mol
LogP-0.99
Rot. Bonds2

About 1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridine-2,4-dione

1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridine-2,4-dione (PubChem CID 142710993) has the molecular formula C10H11F2NO5 and a molecular weight of 263.20 g/mol. Its IUPAC name is 1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridine-2,4-dione
PubChem CID142710993
Molecular FormulaC10H11F2NO5
Molecular Weight263.20 g/mol
Exact Mass263.06
IUPAC Name1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridine-2,4-dione
SMILESO=C1C=CN([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)C(=O)C1
InChIInChI=1S/C10H11F2NO5/c11-10(12)8(17)6(4-14)18-9(10)13-2-1-5(15)3-7(13)16/h1-2,6,8-9,14,17H,3-4H2/t6-,8-,9-/m1/s1
InChIKeySAPCZMQBVXPMJE-FTLITQJKSA-N
XLogP-0.99
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.20
LogP ≤ 5-0.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridine-2,4-dione?
The IUPAC name of 1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridine-2,4-dione (CID 142710993) is 1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridine-2,4-dione.
What is the SMILES notation for 1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridine-2,4-dione?
The canonical SMILES for 1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridine-2,4-dione is O=C1C=CN([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)C(=O)C1.
What is the InChIKey of 1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridine-2,4-dione?
The InChIKey is SAPCZMQBVXPMJE-FTLITQJKSA-N. The full InChI is InChI=1S/C10H11F2NO5/c11-10(12)8(17)6(4-14)18-9(10)13-2-1-5(15)3-7(13)16/h1-2,6,8-9,14,17H,3-4H2/t6-,8-,9-/m1/s1.
What are the key properties of 1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridine-2,4-dione?
1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridine-2,4-dione has a molecular weight of 263.20 g/mol, XLogP of -0.99, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyridine-2,4-dione is sourced from PubChem (CID 142710993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).