(3R,4R)-4-fluoro-1-(5-methoxy-2,4-dimethylphenyl)sulfonylpyrrolidin-3-ol

C13H18FNO4S — CID 131911418

IUPAC(3R,4R)-4-fluoro-1-(5-methoxy-2,4-dimethylphenyl)sulfonylpyrrolidin-3-ol
SMILESCOc1cc(S(=O)(=O)N2C[C@@H](O)[C@H](F)C2)c(C)cc1C
InChIInChI=1S/C13H18FNO4S/c1-8-4-9(2)13(5-12(8)19-3)20(17,18)15-6-10(14)11(16)7-15/h4-5,10-11,16H,6-7H2,1-3H3/t10-,11-/m1/s1
InChIKeyLXNOESXYAPBZBJ-GHMZBOCLSA-N
MW303.36 g/mol
LogP1.02
Rot. Bonds3

About (3R,4R)-4-fluoro-1-(5-methoxy-2,4-dimethylphenyl)sulfonylpyrrolidin-3-ol

(3R,4R)-4-fluoro-1-(5-methoxy-2,4-dimethylphenyl)sulfonylpyrrolidin-3-ol (PubChem CID 131911418) has the molecular formula C13H18FNO4S and a molecular weight of 303.36 g/mol. Its IUPAC name is (3R,4R)-4-fluoro-1-(5-methoxy-2,4-dimethylphenyl)sulfonylpyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-4-fluoro-1-(5-methoxy-2,4-dimethylphenyl)sulfonylpyrrolidin-3-ol
PubChem CID131911418
Molecular FormulaC13H18FNO4S
Molecular Weight303.36 g/mol
Exact Mass303.09
IUPAC Name(3R,4R)-4-fluoro-1-(5-methoxy-2,4-dimethylphenyl)sulfonylpyrrolidin-3-ol
SMILESCOc1cc(S(=O)(=O)N2C[C@@H](O)[C@H](F)C2)c(C)cc1C
InChIInChI=1S/C13H18FNO4S/c1-8-4-9(2)13(5-12(8)19-3)20(17,18)15-6-10(14)11(16)7-15/h4-5,10-11,16H,6-7H2,1-3H3/t10-,11-/m1/s1
InChIKeyLXNOESXYAPBZBJ-GHMZBOCLSA-N
XLogP1.02
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(5-Methoxy-2,4-dimethylphenyl)sulfonyl]pyrrolidine
CID 850003
N,N-diethyl-5-methoxy-2,4-dimethylbenzenesulfonamide
CID 2284278
1-(5-Ethoxy-2,4-dimethylphenyl)sulfonylpyrrolidine
CID 970153
(3R,4R)-1-(5-methoxy-2,4-dimethylphenyl)sulfonyl-3,4-dimethylpyrrolidin-3-ol
CID 72885199
4-((5-Ethoxy-2,4-dimethylphenyl)sulfonyl)morpholine
CID 850000
1-(5-Methoxy-2,4-dimethylphenyl)sulfonylazepane
CID 6471798
[(5-Methoxy-2,4-dimethylphenyl)sulfonyl](oxolan-2-ylmethyl)amine
CID 15944064
[(2S,4R)-4-fluoro-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methanol
CID 59401656
[(2S,4S)-4-fluoro-1-(2-methoxy-4,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methanol
CID 128977219
rac-(3R,4R)-4-fluoro-1-[(4-methoxy-3-methylphenyl)sulfonyl]pyrrolidin-3-ol
CID 131896113
rac-(3R,4R)-4-fluoro-1-[(5-isopropyl-2-methoxy-4-methylphenyl)sulfonyl]pyrrolidin-3-ol
CID 131947475
1-[(5-Methoxy-2,4-dimethylphenyl)sulfonyl]-4-(trifluoromethoxy)piperidine
CID 163314283

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-fluoro-1-(5-methoxy-2,4-dimethylphenyl)sulfonylpyrrolidin-3-ol?
The IUPAC name of (3R,4R)-4-fluoro-1-(5-methoxy-2,4-dimethylphenyl)sulfonylpyrrolidin-3-ol (CID 131911418) is (3R,4R)-4-fluoro-1-(5-methoxy-2,4-dimethylphenyl)sulfonylpyrrolidin-3-ol.
What is the SMILES notation for (3R,4R)-4-fluoro-1-(5-methoxy-2,4-dimethylphenyl)sulfonylpyrrolidin-3-ol?
The canonical SMILES for (3R,4R)-4-fluoro-1-(5-methoxy-2,4-dimethylphenyl)sulfonylpyrrolidin-3-ol is COc1cc(S(=O)(=O)N2C[C@@H](O)[C@H](F)C2)c(C)cc1C.
What is the InChIKey of (3R,4R)-4-fluoro-1-(5-methoxy-2,4-dimethylphenyl)sulfonylpyrrolidin-3-ol?
The InChIKey is LXNOESXYAPBZBJ-GHMZBOCLSA-N. The full InChI is InChI=1S/C13H18FNO4S/c1-8-4-9(2)13(5-12(8)19-3)20(17,18)15-6-10(14)11(16)7-15/h4-5,10-11,16H,6-7H2,1-3H3/t10-,11-/m1/s1.
What are the key properties of (3R,4R)-4-fluoro-1-(5-methoxy-2,4-dimethylphenyl)sulfonylpyrrolidin-3-ol?
(3R,4R)-4-fluoro-1-(5-methoxy-2,4-dimethylphenyl)sulfonylpyrrolidin-3-ol has a molecular weight of 303.36 g/mol, XLogP of 1.02, 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-(5-methoxy-2,4-dimethylphenyl)sulfonylpyrrolidin-3-ol is sourced from PubChem (CID 131911418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).