4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol

C13H20FN3O2 — CID 171291928

IUPAC4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
SMILESCc1ncc(CO)c([C@@H](CF)N2CCNCC2)c1O
InChIInChI=1S/C13H20FN3O2/c1-9-13(19)12(10(8-18)7-16-9)11(6-14)17-4-2-15-3-5-17/h7,11,15,18-19H,2-6,8H2,1H3/t11-/m1/s1
InChIKeyFSTQABRLOXBVAF-LLVKDONJSA-N
MW269.32 g/mol
LogP0.50
Rot. Bonds4

About 4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol

4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol (PubChem CID 171291928) has the molecular formula C13H20FN3O2 and a molecular weight of 269.32 g/mol. Its IUPAC name is 4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol.

Molecular Properties

Compound Name4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
PubChem CID171291928
Molecular FormulaC13H20FN3O2
Molecular Weight269.32 g/mol
Exact Mass269.15
IUPAC Name4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
SMILESCc1ncc(CO)c([C@@H](CF)N2CCNCC2)c1O
InChIInChI=1S/C13H20FN3O2/c1-9-13(19)12(10(8-18)7-16-9)11(6-14)17-4-2-15-3-5-17/h7,11,15,18-19H,2-6,8H2,1H3/t11-/m1/s1
InChIKeyFSTQABRLOXBVAF-LLVKDONJSA-N
XLogP0.50
TPSA68.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-(hydroxymethyl)-2-methyl-4-[(1S)-1-piperazin-1-ylbut-3-enyl]pyridin-3-ol
CID 171279308
5-(hydroxymethyl)-2-methyl-4-[(1S)-1-piperazin-1-ylpentyl]pyridin-3-ol;dihydrochloride
CID 171309268
4-[(1R)-2,2-dimethyl-1-piperazin-1-ylpropyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol;dihydrochloride
CID 171291953
4-[(R)-cyclopentyl(piperazin-1-yl)methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol;dihydrochloride
CID 171291937
4-[(R)-cyclohexyl(piperazin-1-yl)methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol;dihydrochloride
CID 171291939
5-(hydroxymethyl)-4-[hydroxy(sulfanyl)methyl]-2-methylpyridin-3-ol
CID 57165678
4-[(1S)-1,2-diaminoethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
CID 131104221
4-[hydroxy(hydroxysulfanyl)methyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
CID 130284147
1-[(1S)-2-fluoro-1-(2,4,6-trimethylphenyl)ethyl]piperazine;hydrochloride
CID 171181928
4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]benzene-1,2,3-triol
CID 171181715
4-[(1R)-1-amino-2,2-dimethylpropyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol
CID 131472336
1-[(1S)-2-fluoro-1-(2,3,5-trichloro-4-pyridinyl)ethyl]piperazine
CID 171290179

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol?
The IUPAC name of 4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol (CID 171291928) is 4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol.
What is the SMILES notation for 4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol?
The canonical SMILES for 4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol is Cc1ncc(CO)c([C@@H](CF)N2CCNCC2)c1O.
What is the InChIKey of 4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol?
The InChIKey is FSTQABRLOXBVAF-LLVKDONJSA-N. The full InChI is InChI=1S/C13H20FN3O2/c1-9-13(19)12(10(8-18)7-16-9)11(6-14)17-4-2-15-3-5-17/h7,11,15,18-19H,2-6,8H2,1H3/t11-/m1/s1.
What are the key properties of 4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol?
4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol has a molecular weight of 269.32 g/mol, XLogP of 0.50, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-5-(hydroxymethyl)-2-methylpyridin-3-ol is sourced from PubChem (CID 171291928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).