5-[(2S,3R,5R)-3-fluoro-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]-6-prop-1-ynyl-1H-pyridin-2-one

C14H16FNO4 — CID 118005319

IUPAC5-[(2S,3R,5R)-3-fluoro-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]-6-prop-1-ynyl-1H-pyridin-2-one
SMILESCC#Cc1[nH]c(=O)ccc1[C@@H]1O[C@H](CO)C(OC)[C@@H]1F
InChIInChI=1S/C14H16FNO4/c1-3-4-9-8(5-6-11(18)16-9)13-12(15)14(19-2)10(7-17)20-13/h5-6,10,12-14,17H,7H2,1-2H3,(H,16,18)/t10-,12-,13+,14?/m1/s1
InChIKeyYTBUDGBMWODFIR-BKQLOGFTSA-N
MW281.28 g/mol
LogP0.53
Rot. Bonds3

About 5-[(2S,3R,5R)-3-fluoro-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]-6-prop-1-ynyl-1H-pyridin-2-one

5-[(2S,3R,5R)-3-fluoro-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]-6-prop-1-ynyl-1H-pyridin-2-one (PubChem CID 118005319) has the molecular formula C14H16FNO4 and a molecular weight of 281.28 g/mol. Its IUPAC name is 5-[(2S,3R,5R)-3-fluoro-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]-6-prop-1-ynyl-1H-pyridin-2-one.

Molecular Properties

Compound Name5-[(2S,3R,5R)-3-fluoro-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]-6-prop-1-ynyl-1H-pyridin-2-one
PubChem CID118005319
Molecular FormulaC14H16FNO4
Molecular Weight281.28 g/mol
Exact Mass281.11
IUPAC Name5-[(2S,3R,5R)-3-fluoro-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]-6-prop-1-ynyl-1H-pyridin-2-one
SMILESCC#Cc1[nH]c(=O)ccc1[C@@H]1O[C@H](CO)C(OC)[C@@H]1F
InChIInChI=1S/C14H16FNO4/c1-3-4-9-8(5-6-11(18)16-9)13-12(15)14(19-2)10(7-17)20-13/h5-6,10,12-14,17H,7H2,1-2H3,(H,16,18)/t10-,12-,13+,14?/m1/s1
InChIKeyYTBUDGBMWODFIR-BKQLOGFTSA-N
XLogP0.53
TPSA71.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.28
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(2S,3R,5R)-3-fluoro-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]-6-prop-1-ynyl-1H-pyridin-2-one?
The IUPAC name of 5-[(2S,3R,5R)-3-fluoro-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]-6-prop-1-ynyl-1H-pyridin-2-one (CID 118005319) is 5-[(2S,3R,5R)-3-fluoro-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]-6-prop-1-ynyl-1H-pyridin-2-one.
What is the SMILES notation for 5-[(2S,3R,5R)-3-fluoro-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]-6-prop-1-ynyl-1H-pyridin-2-one?
The canonical SMILES for 5-[(2S,3R,5R)-3-fluoro-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]-6-prop-1-ynyl-1H-pyridin-2-one is CC#Cc1[nH]c(=O)ccc1[C@@H]1O[C@H](CO)C(OC)[C@@H]1F.
What is the InChIKey of 5-[(2S,3R,5R)-3-fluoro-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]-6-prop-1-ynyl-1H-pyridin-2-one?
The InChIKey is YTBUDGBMWODFIR-BKQLOGFTSA-N. The full InChI is InChI=1S/C14H16FNO4/c1-3-4-9-8(5-6-11(18)16-9)13-12(15)14(19-2)10(7-17)20-13/h5-6,10,12-14,17H,7H2,1-2H3,(H,16,18)/t10-,12-,13+,14?/m1/s1.
What are the key properties of 5-[(2S,3R,5R)-3-fluoro-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]-6-prop-1-ynyl-1H-pyridin-2-one?
5-[(2S,3R,5R)-3-fluoro-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]-6-prop-1-ynyl-1H-pyridin-2-one has a molecular weight of 281.28 g/mol, XLogP of 0.53, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S,3R,5R)-3-fluoro-5-(hydroxymethyl)-4-methoxyoxolan-2-yl]-6-prop-1-ynyl-1H-pyridin-2-one is sourced from PubChem (CID 118005319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).