6-ethynyl-5-[(2S,3S,5R)-3-fluoro-4-hydroxy-5-methyloxolan-2-yl]-1H-pyridin-2-one

C12H12FNO3 — CID 118004703

IUPAC6-ethynyl-5-[(2S,3S,5R)-3-fluoro-4-hydroxy-5-methyloxolan-2-yl]-1H-pyridin-2-one
SMILESC#Cc1[nH]c(=O)ccc1[C@@H]1O[C@H](C)C(O)[C@@H]1F
InChIInChI=1S/C12H12FNO3/c1-3-8-7(4-5-9(15)14-8)12-10(13)11(16)6(2)17-12/h1,4-6,10-12,16H,2H3,(H,14,15)/t6-,10+,11?,12+/m1/s1
InChIKeyHITKXGQSZPUGQY-DTUFRQEHSA-N
MW237.23 g/mol
LogP0.51
Rot. Bonds1

About 6-ethynyl-5-[(2S,3S,5R)-3-fluoro-4-hydroxy-5-methyloxolan-2-yl]-1H-pyridin-2-one

6-ethynyl-5-[(2S,3S,5R)-3-fluoro-4-hydroxy-5-methyloxolan-2-yl]-1H-pyridin-2-one (PubChem CID 118004703) has the molecular formula C12H12FNO3 and a molecular weight of 237.23 g/mol. Its IUPAC name is 6-ethynyl-5-[(2S,3S,5R)-3-fluoro-4-hydroxy-5-methyloxolan-2-yl]-1H-pyridin-2-one.

Molecular Properties

Compound Name6-ethynyl-5-[(2S,3S,5R)-3-fluoro-4-hydroxy-5-methyloxolan-2-yl]-1H-pyridin-2-one
PubChem CID118004703
Molecular FormulaC12H12FNO3
Molecular Weight237.23 g/mol
Exact Mass237.08
IUPAC Name6-ethynyl-5-[(2S,3S,5R)-3-fluoro-4-hydroxy-5-methyloxolan-2-yl]-1H-pyridin-2-one
SMILESC#Cc1[nH]c(=O)ccc1[C@@H]1O[C@H](C)C(O)[C@@H]1F
InChIInChI=1S/C12H12FNO3/c1-3-8-7(4-5-9(15)14-8)12-10(13)11(16)6(2)17-12/h1,4-6,10-12,16H,2H3,(H,14,15)/t6-,10+,11?,12+/m1/s1
InChIKeyHITKXGQSZPUGQY-DTUFRQEHSA-N
XLogP0.51
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.23
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 6-ethynyl-5-[(2S,3S,5R)-3-fluoro-4-hydroxy-5-methyloxolan-2-yl]-1H-pyridin-2-one with MolForge

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Related Compounds

5-[(2S,3R,5R)-3-fluoro-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]-6-prop-1-ynyl-1H-pyridin-2-one
CID 118005319
1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 57259416
5-[(2S,3S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-4-fluoro-6-prop-1-ynyl-1H-pyridin-2-one
CID 118004918
[1-[(2R,4S,5S)-5-(6-ethynyl-2-oxo-1H-pyrimidin-5-yl)-4-fluoro-3-hydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(2-hydroxybutan-2-yl)phosphinic acid
CID 122544810
[1-[(2R,4S,5S)-5-(2-ethynyl-5-methyl-6-oxo-1H-pyridin-3-yl)-4-fluoro-3-hydroxyoxolan-2-yl]-2-methylbutan-2-yl]oxy-(1-hydroxypropyl)phosphinic acid
CID 122544708
2-methyloxane-3,4-diol;prop-1-yne;6-(trifluoromethyl)-1H-pyridin-2-one
CID 171558097
1-[(2S,5S)-3,4-dihydroxy-5-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 57120564
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]pyrimidine-2,4-dione;phosphoric acid
CID 68506781
6-ethynyl-1H-pyridin-2-one
CID 10103156
[[(2R,4S,5S)-5-(2-ethynyl-4-fluoro-6-oxo-1H-pyridin-3-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 122543200
5-[(2S,3S,5R)-5-ethyl-3-fluoro-4-hydroxyoxolan-2-yl]-1H-pyrimidine-2,4-dione
CID 58288011
(2R,3R,4R,5R,6S)-3-fluoro-6-methyloxane-2,4,5-triol
CID 23234519

Frequently Asked Questions

What is the IUPAC name of 6-ethynyl-5-[(2S,3S,5R)-3-fluoro-4-hydroxy-5-methyloxolan-2-yl]-1H-pyridin-2-one?
The IUPAC name of 6-ethynyl-5-[(2S,3S,5R)-3-fluoro-4-hydroxy-5-methyloxolan-2-yl]-1H-pyridin-2-one (CID 118004703) is 6-ethynyl-5-[(2S,3S,5R)-3-fluoro-4-hydroxy-5-methyloxolan-2-yl]-1H-pyridin-2-one.
What is the SMILES notation for 6-ethynyl-5-[(2S,3S,5R)-3-fluoro-4-hydroxy-5-methyloxolan-2-yl]-1H-pyridin-2-one?
The canonical SMILES for 6-ethynyl-5-[(2S,3S,5R)-3-fluoro-4-hydroxy-5-methyloxolan-2-yl]-1H-pyridin-2-one is C#Cc1[nH]c(=O)ccc1[C@@H]1O[C@H](C)C(O)[C@@H]1F.
What is the InChIKey of 6-ethynyl-5-[(2S,3S,5R)-3-fluoro-4-hydroxy-5-methyloxolan-2-yl]-1H-pyridin-2-one?
The InChIKey is HITKXGQSZPUGQY-DTUFRQEHSA-N. The full InChI is InChI=1S/C12H12FNO3/c1-3-8-7(4-5-9(15)14-8)12-10(13)11(16)6(2)17-12/h1,4-6,10-12,16H,2H3,(H,14,15)/t6-,10+,11?,12+/m1/s1.
What are the key properties of 6-ethynyl-5-[(2S,3S,5R)-3-fluoro-4-hydroxy-5-methyloxolan-2-yl]-1H-pyridin-2-one?
6-ethynyl-5-[(2S,3S,5R)-3-fluoro-4-hydroxy-5-methyloxolan-2-yl]-1H-pyridin-2-one has a molecular weight of 237.23 g/mol, XLogP of 0.51, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethynyl-5-[(2S,3S,5R)-3-fluoro-4-hydroxy-5-methyloxolan-2-yl]-1H-pyridin-2-one is sourced from PubChem (CID 118004703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).