(3R,4R)-4-fluoro-1-(4-methoxy-3-methylphenyl)sulfonylpyrrolidin-3-ol

C12H16FNO4S — CID 131896113

IUPAC(3R,4R)-4-fluoro-1-(4-methoxy-3-methylphenyl)sulfonylpyrrolidin-3-ol
SMILESCOc1ccc(S(=O)(=O)N2C[C@@H](O)[C@H](F)C2)cc1C
InChIInChI=1S/C12H16FNO4S/c1-8-5-9(3-4-12(8)18-2)19(16,17)14-6-10(13)11(15)7-14/h3-5,10-11,15H,6-7H2,1-2H3/t10-,11-/m1/s1
InChIKeyJFTQCXSHQHGNQU-GHMZBOCLSA-N
MW289.33 g/mol
LogP0.71
Rot. Bonds3

About (3R,4R)-4-fluoro-1-(4-methoxy-3-methylphenyl)sulfonylpyrrolidin-3-ol

(3R,4R)-4-fluoro-1-(4-methoxy-3-methylphenyl)sulfonylpyrrolidin-3-ol (PubChem CID 131896113) has the molecular formula C12H16FNO4S and a molecular weight of 289.33 g/mol. Its IUPAC name is (3R,4R)-4-fluoro-1-(4-methoxy-3-methylphenyl)sulfonylpyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-4-fluoro-1-(4-methoxy-3-methylphenyl)sulfonylpyrrolidin-3-ol
PubChem CID131896113
Molecular FormulaC12H16FNO4S
Molecular Weight289.33 g/mol
Exact Mass289.08
IUPAC Name(3R,4R)-4-fluoro-1-(4-methoxy-3-methylphenyl)sulfonylpyrrolidin-3-ol
SMILESCOc1ccc(S(=O)(=O)N2C[C@@H](O)[C@H](F)C2)cc1C
InChIInChI=1S/C12H16FNO4S/c1-8-5-9(3-4-12(8)18-2)19(16,17)14-6-10(13)11(15)7-14/h3-5,10-11,15H,6-7H2,1-2H3/t10-,11-/m1/s1
InChIKeyJFTQCXSHQHGNQU-GHMZBOCLSA-N
XLogP0.71
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-Methoxy-3-propan-2-ylphenyl)sulfonylpyrrolidine
CID 850045
1-(4-Methoxy-2,5-dimethylphenyl)sulfonylpyrrolidine
CID 849957
(3R,4R)-1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidine-3,4-diol
CID 137637901
1-((4-Methoxy-3-methylphenyl)sulfonyl)piperidine
CID 847007
3-[(Dimethylamino)methyl]-1-(4-methoxyphenyl)sulfonylpyrrolidin-3-ol
CID 118740327
(3S,4S)-1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidine-3,4-diol
CID 137647310
(3S)-1-[4-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]phenyl]sulfonylpyrrolidin-3-ol
CID 148464766
1-[(4-Methoxy-3-methylphenyl)sulfonyl]azepane
CID 975920
4-(3-Methyl-4-propoxyphenyl)sulfonylmorpholine
CID 6472847
(S)-1-{1-[p-(o-tolyloxy)phenylsulfonyl]-4-piperidyl}-3-pyrrolidinol
CID 97415208
((2S)-4-{[(tert-Butyl)sulfonyl](cyclopentylmethyl)amino}-2-hydroxybutyl)[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amine
CID 481282
4-(2,3-Dihydro-1-benzofuran-5-ylsulfonyl)-2,5-dimethylmorpholine
CID 45811167

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-fluoro-1-(4-methoxy-3-methylphenyl)sulfonylpyrrolidin-3-ol?
The IUPAC name of (3R,4R)-4-fluoro-1-(4-methoxy-3-methylphenyl)sulfonylpyrrolidin-3-ol (CID 131896113) is (3R,4R)-4-fluoro-1-(4-methoxy-3-methylphenyl)sulfonylpyrrolidin-3-ol.
What is the SMILES notation for (3R,4R)-4-fluoro-1-(4-methoxy-3-methylphenyl)sulfonylpyrrolidin-3-ol?
The canonical SMILES for (3R,4R)-4-fluoro-1-(4-methoxy-3-methylphenyl)sulfonylpyrrolidin-3-ol is COc1ccc(S(=O)(=O)N2C[C@@H](O)[C@H](F)C2)cc1C.
What is the InChIKey of (3R,4R)-4-fluoro-1-(4-methoxy-3-methylphenyl)sulfonylpyrrolidin-3-ol?
The InChIKey is JFTQCXSHQHGNQU-GHMZBOCLSA-N. The full InChI is InChI=1S/C12H16FNO4S/c1-8-5-9(3-4-12(8)18-2)19(16,17)14-6-10(13)11(15)7-14/h3-5,10-11,15H,6-7H2,1-2H3/t10-,11-/m1/s1.
What are the key properties of (3R,4R)-4-fluoro-1-(4-methoxy-3-methylphenyl)sulfonylpyrrolidin-3-ol?
(3R,4R)-4-fluoro-1-(4-methoxy-3-methylphenyl)sulfonylpyrrolidin-3-ol has a molecular weight of 289.33 g/mol, XLogP of 0.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-fluoro-1-(4-methoxy-3-methylphenyl)sulfonylpyrrolidin-3-ol is sourced from PubChem (CID 131896113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).