1-[3-(4-fluorophenyl)sulfinylpyrrolidin-1-yl]-3-hydroxy-2-(hydroxymethyl)-2-methylpropan-1-one

C15H20FNO4S — CID 134374333

IUPAC1-[3-(4-fluorophenyl)sulfinylpyrrolidin-1-yl]-3-hydroxy-2-(hydroxymethyl)-2-methylpropan-1-one
SMILESCC(CO)(CO)C(=O)N1CCC(S(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C15H20FNO4S/c1-15(9-18,10-19)14(20)17-7-6-13(8-17)22(21)12-4-2-11(16)3-5-12/h2-5,13,18-19H,6-10H2,1H3
InChIKeyBWQFQHFMIHMODI-UHFFFAOYSA-N
MW329.39 g/mol
LogP0.53
Rot. Bonds5

About 1-[3-(4-fluorophenyl)sulfinylpyrrolidin-1-yl]-3-hydroxy-2-(hydroxymethyl)-2-methylpropan-1-one

1-[3-(4-fluorophenyl)sulfinylpyrrolidin-1-yl]-3-hydroxy-2-(hydroxymethyl)-2-methylpropan-1-one (PubChem CID 134374333) has the molecular formula C15H20FNO4S and a molecular weight of 329.39 g/mol. Its IUPAC name is 1-[3-(4-fluorophenyl)sulfinylpyrrolidin-1-yl]-3-hydroxy-2-(hydroxymethyl)-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[3-(4-fluorophenyl)sulfinylpyrrolidin-1-yl]-3-hydroxy-2-(hydroxymethyl)-2-methylpropan-1-one
PubChem CID134374333
Molecular FormulaC15H20FNO4S
Molecular Weight329.39 g/mol
Exact Mass329.11
IUPAC Name1-[3-(4-fluorophenyl)sulfinylpyrrolidin-1-yl]-3-hydroxy-2-(hydroxymethyl)-2-methylpropan-1-one
SMILESCC(CO)(CO)C(=O)N1CCC(S(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C15H20FNO4S/c1-15(9-18,10-19)14(20)17-7-6-13(8-17)22(21)12-4-2-11(16)3-5-12/h2-5,13,18-19H,6-10H2,1H3
InChIKeyBWQFQHFMIHMODI-UHFFFAOYSA-N
XLogP0.53
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.39
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(4-Fluorophenyl)sulfonylpyrrolidin-1-yl]propan-1-one
CID 57396619
3-(benzenesulfonyl)-1-[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]propan-1-one
CID 164639278
[(3S)-3-(4-fluorophenyl)sulfinylpyrrolidin-1-yl]-[4-(hydroxymethyl)oxan-4-yl]methanone
CID 134373616
1-[3-(4-Fluorophenyl)sulfonylpyrrolidin-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one
CID 134373870
[3-(4-Fluorophenyl)sulfinylpyrrolidin-1-yl]-[4-(hydroxymethyl)oxan-4-yl]methanone
CID 134374227
1-[(3R,4R)-3-(4-fluorophenyl)sulfonyl-4-propan-2-ylsulfonylpyrrolidin-1-yl]ethanone
CID 167344398
2-(2,4-Difluorophenyl)sulfanyl-1-[3-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 55065322
3-(3,4-Difluorophenyl)sulfanyl-1-(3-hydroxypyrrolidin-1-yl)propan-1-one
CID 55130568
2-(4-Fluorophenyl)sulfanyl-1-(3-hydroxypyrrolidin-1-yl)ethanone
CID 55131919
2-(4-Fluorophenyl)sulfonyl-1-pyrrolidin-1-ylpropan-1-one
CID 60777560
3-(3,4-difluorophenyl)sulfanyl-N-(3-hydroxypropyl)-N-propan-2-ylpropanamide
CID 61039561
3-(4-fluorophenyl)sulfanyl-N-(3-hydroxypropyl)-N-propan-2-ylpropanamide
CID 61039780

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-fluorophenyl)sulfinylpyrrolidin-1-yl]-3-hydroxy-2-(hydroxymethyl)-2-methylpropan-1-one?
The IUPAC name of 1-[3-(4-fluorophenyl)sulfinylpyrrolidin-1-yl]-3-hydroxy-2-(hydroxymethyl)-2-methylpropan-1-one (CID 134374333) is 1-[3-(4-fluorophenyl)sulfinylpyrrolidin-1-yl]-3-hydroxy-2-(hydroxymethyl)-2-methylpropan-1-one.
What is the SMILES notation for 1-[3-(4-fluorophenyl)sulfinylpyrrolidin-1-yl]-3-hydroxy-2-(hydroxymethyl)-2-methylpropan-1-one?
The canonical SMILES for 1-[3-(4-fluorophenyl)sulfinylpyrrolidin-1-yl]-3-hydroxy-2-(hydroxymethyl)-2-methylpropan-1-one is CC(CO)(CO)C(=O)N1CCC(S(=O)c2ccc(F)cc2)C1.
What is the InChIKey of 1-[3-(4-fluorophenyl)sulfinylpyrrolidin-1-yl]-3-hydroxy-2-(hydroxymethyl)-2-methylpropan-1-one?
The InChIKey is BWQFQHFMIHMODI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO4S/c1-15(9-18,10-19)14(20)17-7-6-13(8-17)22(21)12-4-2-11(16)3-5-12/h2-5,13,18-19H,6-10H2,1H3.
What are the key properties of 1-[3-(4-fluorophenyl)sulfinylpyrrolidin-1-yl]-3-hydroxy-2-(hydroxymethyl)-2-methylpropan-1-one?
1-[3-(4-fluorophenyl)sulfinylpyrrolidin-1-yl]-3-hydroxy-2-(hydroxymethyl)-2-methylpropan-1-one has a molecular weight of 329.39 g/mol, XLogP of 0.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-fluorophenyl)sulfinylpyrrolidin-1-yl]-3-hydroxy-2-(hydroxymethyl)-2-methylpropan-1-one is sourced from PubChem (CID 134374333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).