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

C13H14FNO4 — CID 118004918

IUPAC5-[(2S,3S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-4-fluoro-6-prop-1-ynyl-1H-pyridin-2-one
SMILESCC#Cc1[nH]c(=O)cc(F)c1[C@@H]1O[C@H](C)C(O)[C@@H]1O
InChIInChI=1S/C13H14FNO4/c1-3-4-8-10(7(14)5-9(16)15-8)13-12(18)11(17)6(2)19-13/h5-6,11-13,17-18H,1-2H3,(H,15,16)/t6-,11?,12+,13+/m1/s1
InChIKeyVDPBVNWHPJIAGJ-DNVUKENOSA-N
MW267.26 g/mol
LogP0.07
Rot. Bonds1

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

5-[(2S,3S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-4-fluoro-6-prop-1-ynyl-1H-pyridin-2-one (PubChem CID 118004918) has the molecular formula C13H14FNO4 and a molecular weight of 267.26 g/mol. Its IUPAC name is 5-[(2S,3S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-4-fluoro-6-prop-1-ynyl-1H-pyridin-2-one.

Molecular Properties

Compound Name5-[(2S,3S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-4-fluoro-6-prop-1-ynyl-1H-pyridin-2-one
PubChem CID118004918
Molecular FormulaC13H14FNO4
Molecular Weight267.26 g/mol
Exact Mass267.09
IUPAC Name5-[(2S,3S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-4-fluoro-6-prop-1-ynyl-1H-pyridin-2-one
SMILESCC#Cc1[nH]c(=O)cc(F)c1[C@@H]1O[C@H](C)C(O)[C@@H]1O
InChIInChI=1S/C13H14FNO4/c1-3-4-8-10(7(14)5-9(16)15-8)13-12(18)11(17)6(2)19-13/h5-6,11-13,17-18H,1-2H3,(H,15,16)/t6-,11?,12+,13+/m1/s1
InChIKeyVDPBVNWHPJIAGJ-DNVUKENOSA-N
XLogP0.07
TPSA82.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.26
LogP ≤ 50.07
H-Bond Donors ≤ 53
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,3S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-4-fluoro-6-prop-1-ynyl-1H-pyridin-2-one?
The IUPAC name of 5-[(2S,3S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-4-fluoro-6-prop-1-ynyl-1H-pyridin-2-one (CID 118004918) is 5-[(2S,3S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-4-fluoro-6-prop-1-ynyl-1H-pyridin-2-one.
What is the SMILES notation for 5-[(2S,3S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-4-fluoro-6-prop-1-ynyl-1H-pyridin-2-one?
The canonical SMILES for 5-[(2S,3S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-4-fluoro-6-prop-1-ynyl-1H-pyridin-2-one is CC#Cc1[nH]c(=O)cc(F)c1[C@@H]1O[C@H](C)C(O)[C@@H]1O.
What is the InChIKey of 5-[(2S,3S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-4-fluoro-6-prop-1-ynyl-1H-pyridin-2-one?
The InChIKey is VDPBVNWHPJIAGJ-DNVUKENOSA-N. The full InChI is InChI=1S/C13H14FNO4/c1-3-4-8-10(7(14)5-9(16)15-8)13-12(18)11(17)6(2)19-13/h5-6,11-13,17-18H,1-2H3,(H,15,16)/t6-,11?,12+,13+/m1/s1.
What are the key properties of 5-[(2S,3S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-4-fluoro-6-prop-1-ynyl-1H-pyridin-2-one?
5-[(2S,3S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-4-fluoro-6-prop-1-ynyl-1H-pyridin-2-one has a molecular weight of 267.26 g/mol, XLogP of 0.07, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S,3S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-4-fluoro-6-prop-1-ynyl-1H-pyridin-2-one is sourced from PubChem (CID 118004918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).