[(2S,4R)-4-fluoro-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methanol

C14H20FNO4S — CID 59401656

IUPAC[(2S,4R)-4-fluoro-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methanol
SMILESCOc1cc(C)c(S(=O)(=O)N2C[C@H](F)C[C@H]2CO)c(C)c1
InChIInChI=1S/C14H20FNO4S/c1-9-4-13(20-3)5-10(2)14(9)21(18,19)16-7-11(15)6-12(16)8-17/h4-5,11-12,17H,6-8H2,1-3H3/t11-,12+/m1/s1
InChIKeyGGQFYFDVXRLWNU-NEPJUHHUSA-N
MW317.38 g/mol
LogP1.41
Rot. Bonds4

About [(2S,4R)-4-fluoro-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methanol

[(2S,4R)-4-fluoro-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methanol (PubChem CID 59401656) has the molecular formula C14H20FNO4S and a molecular weight of 317.38 g/mol. Its IUPAC name is [(2S,4R)-4-fluoro-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S,4R)-4-fluoro-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methanol
PubChem CID59401656
Molecular FormulaC14H20FNO4S
Molecular Weight317.38 g/mol
Exact Mass317.11
IUPAC Name[(2S,4R)-4-fluoro-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methanol
SMILESCOc1cc(C)c(S(=O)(=O)N2C[C@H](F)C[C@H]2CO)c(C)c1
InChIInChI=1S/C14H20FNO4S/c1-9-4-13(20-3)5-10(2)14(9)21(18,19)16-7-11(15)6-12(16)8-17/h4-5,11-12,17H,6-8H2,1-3H3/t11-,12+/m1/s1
InChIKeyGGQFYFDVXRLWNU-NEPJUHHUSA-N
XLogP1.41
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-4-fluoro-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methanol?
The IUPAC name of [(2S,4R)-4-fluoro-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methanol (CID 59401656) is [(2S,4R)-4-fluoro-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S,4R)-4-fluoro-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S,4R)-4-fluoro-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methanol is COc1cc(C)c(S(=O)(=O)N2C[C@H](F)C[C@H]2CO)c(C)c1.
What is the InChIKey of [(2S,4R)-4-fluoro-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methanol?
The InChIKey is GGQFYFDVXRLWNU-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H20FNO4S/c1-9-4-13(20-3)5-10(2)14(9)21(18,19)16-7-11(15)6-12(16)8-17/h4-5,11-12,17H,6-8H2,1-3H3/t11-,12+/m1/s1.
What are the key properties of [(2S,4R)-4-fluoro-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methanol?
[(2S,4R)-4-fluoro-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methanol has a molecular weight of 317.38 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-4-fluoro-1-(4-methoxy-2,6-dimethylphenyl)sulfonylpyrrolidin-2-yl]methanol is sourced from PubChem (CID 59401656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).