5-[(1S,2S,3R,4R)-2-fluoro-3-hydroxy-4-(hydroxymethyl)-2-methylcyclopentyl]-3H-pyridine-2,6-dione

C12H16FNO4 — CID 161221879

IUPAC5-[(1S,2S,3R,4R)-2-fluoro-3-hydroxy-4-(hydroxymethyl)-2-methylcyclopentyl]-3H-pyridine-2,6-dione
SMILESC[C@@]1(F)[C@H](O)[C@@H](CO)C[C@H]1C1=CCC(=O)NC1=O
InChIInChI=1S/C12H16FNO4/c1-12(13)8(4-6(5-15)10(12)17)7-2-3-9(16)14-11(7)18/h2,6,8,10,15,17H,3-5H2,1H3,(H,14,16,18)/t6-,8+,10-,12+/m1/s1
InChIKeyPWYANSZXBKXQPS-SDOWVZNUSA-N
MW257.26 g/mol
LogP-0.32
Rot. Bonds2

About 5-[(1S,2S,3R,4R)-2-fluoro-3-hydroxy-4-(hydroxymethyl)-2-methylcyclopentyl]-3H-pyridine-2,6-dione

5-[(1S,2S,3R,4R)-2-fluoro-3-hydroxy-4-(hydroxymethyl)-2-methylcyclopentyl]-3H-pyridine-2,6-dione (PubChem CID 161221879) has the molecular formula C12H16FNO4 and a molecular weight of 257.26 g/mol. Its IUPAC name is 5-[(1S,2S,3R,4R)-2-fluoro-3-hydroxy-4-(hydroxymethyl)-2-methylcyclopentyl]-3H-pyridine-2,6-dione.

Molecular Properties

Compound Name5-[(1S,2S,3R,4R)-2-fluoro-3-hydroxy-4-(hydroxymethyl)-2-methylcyclopentyl]-3H-pyridine-2,6-dione
PubChem CID161221879
Molecular FormulaC12H16FNO4
Molecular Weight257.26 g/mol
Exact Mass257.11
IUPAC Name5-[(1S,2S,3R,4R)-2-fluoro-3-hydroxy-4-(hydroxymethyl)-2-methylcyclopentyl]-3H-pyridine-2,6-dione
SMILESC[C@@]1(F)[C@H](O)[C@@H](CO)C[C@H]1C1=CCC(=O)NC1=O
InChIInChI=1S/C12H16FNO4/c1-12(13)8(4-6(5-15)10(12)17)7-2-3-9(16)14-11(7)18/h2,6,8,10,15,17H,3-5H2,1H3,(H,14,16,18)/t6-,8+,10-,12+/m1/s1
InChIKeyPWYANSZXBKXQPS-SDOWVZNUSA-N
XLogP-0.32
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.26
LogP ≤ 5-0.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[(1S,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)-2-methylcyclopentyl]-3H-pyridine-2,6-dione
CID 158702414
5-[(2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-2-methylidene-3H-pyridin-6-one
CID 160629625
5-(3,4,5-trihydroxyoxan-2-yl)-3H-pyridine-2,6-dione
CID 159015800
2-amino-5-[(1S,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)-2-methylcyclopentyl]-1H-pyrimidin-6-one
CID 158358779
(1R,3S,5R)-2,2-difluoro-5-(hydroxymethyl)-3-(4-methyl-5H-pyrrolo[3,2-d]pyrimidin-7-yl)cyclopentan-1-ol
CID 159735294
CID 58771335
CID 58771335
actinium;5-(hydroxymethyl)-3-methylcyclohexane-1,2,4-triol
CID 59933789
1-[(3aS,4R,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-5-fluoropyrimidine-2,4-dione
CID 71527739
(5R,6S)-5-hydroxy-6-(hydroxymethyl)azocan-2-one
CID 131201474
[(1S,2S)-2-methylcyclopropyl]methanol
CID 7869082
5-bromo-1-[(2R,3R,4S,5S)-3,5-difluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-2-methylidenepyrimidin-4-one
CID 90251454
(4S,5R)-4-(hydroxymethyl)-5-methyloxolan-2-one
CID 102211064

Frequently Asked Questions

What is the IUPAC name of 5-[(1S,2S,3R,4R)-2-fluoro-3-hydroxy-4-(hydroxymethyl)-2-methylcyclopentyl]-3H-pyridine-2,6-dione?
The IUPAC name of 5-[(1S,2S,3R,4R)-2-fluoro-3-hydroxy-4-(hydroxymethyl)-2-methylcyclopentyl]-3H-pyridine-2,6-dione (CID 161221879) is 5-[(1S,2S,3R,4R)-2-fluoro-3-hydroxy-4-(hydroxymethyl)-2-methylcyclopentyl]-3H-pyridine-2,6-dione.
What is the SMILES notation for 5-[(1S,2S,3R,4R)-2-fluoro-3-hydroxy-4-(hydroxymethyl)-2-methylcyclopentyl]-3H-pyridine-2,6-dione?
The canonical SMILES for 5-[(1S,2S,3R,4R)-2-fluoro-3-hydroxy-4-(hydroxymethyl)-2-methylcyclopentyl]-3H-pyridine-2,6-dione is C[C@@]1(F)[C@H](O)[C@@H](CO)C[C@H]1C1=CCC(=O)NC1=O.
What is the InChIKey of 5-[(1S,2S,3R,4R)-2-fluoro-3-hydroxy-4-(hydroxymethyl)-2-methylcyclopentyl]-3H-pyridine-2,6-dione?
The InChIKey is PWYANSZXBKXQPS-SDOWVZNUSA-N. The full InChI is InChI=1S/C12H16FNO4/c1-12(13)8(4-6(5-15)10(12)17)7-2-3-9(16)14-11(7)18/h2,6,8,10,15,17H,3-5H2,1H3,(H,14,16,18)/t6-,8+,10-,12+/m1/s1.
What are the key properties of 5-[(1S,2S,3R,4R)-2-fluoro-3-hydroxy-4-(hydroxymethyl)-2-methylcyclopentyl]-3H-pyridine-2,6-dione?
5-[(1S,2S,3R,4R)-2-fluoro-3-hydroxy-4-(hydroxymethyl)-2-methylcyclopentyl]-3H-pyridine-2,6-dione has a molecular weight of 257.26 g/mol, XLogP of -0.32, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S,2S,3R,4R)-2-fluoro-3-hydroxy-4-(hydroxymethyl)-2-methylcyclopentyl]-3H-pyridine-2,6-dione is sourced from PubChem (CID 161221879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).