(3R,4R)-1-(2,4-difluorophenyl)sulfonyl-3,4-dimethylpyrrolidin-3-ol

C12H15F2NO3S — CID 72865735

IUPAC(3R,4R)-1-(2,4-difluorophenyl)sulfonyl-3,4-dimethylpyrrolidin-3-ol
SMILESC[C@@H]1CN(S(=O)(=O)c2ccc(F)cc2F)C[C@]1(C)O
InChIInChI=1S/C12H15F2NO3S/c1-8-6-15(7-12(8,2)16)19(17,18)11-4-3-9(13)5-10(11)14/h3-5,8,16H,6-7H2,1-2H3/t8-,12+/m1/s1
InChIKeyXKRBJTTTWCURGV-PELKAZGASA-N
MW291.32 g/mol
LogP1.36
Rot. Bonds2

About (3R,4R)-1-(2,4-difluorophenyl)sulfonyl-3,4-dimethylpyrrolidin-3-ol

(3R,4R)-1-(2,4-difluorophenyl)sulfonyl-3,4-dimethylpyrrolidin-3-ol (PubChem CID 72865735) has the molecular formula C12H15F2NO3S and a molecular weight of 291.32 g/mol. Its IUPAC name is (3R,4R)-1-(2,4-difluorophenyl)sulfonyl-3,4-dimethylpyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-1-(2,4-difluorophenyl)sulfonyl-3,4-dimethylpyrrolidin-3-ol
PubChem CID72865735
Molecular FormulaC12H15F2NO3S
Molecular Weight291.32 g/mol
Exact Mass291.07
IUPAC Name(3R,4R)-1-(2,4-difluorophenyl)sulfonyl-3,4-dimethylpyrrolidin-3-ol
SMILESC[C@@H]1CN(S(=O)(=O)c2ccc(F)cc2F)C[C@]1(C)O
InChIInChI=1S/C12H15F2NO3S/c1-8-6-15(7-12(8,2)16)19(17,18)11-4-3-9(13)5-10(11)14/h3-5,8,16H,6-7H2,1-2H3/t8-,12+/m1/s1
InChIKeyXKRBJTTTWCURGV-PELKAZGASA-N
XLogP1.36
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.32
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-(2,4-difluorophenyl)sulfonyl-3,4-dimethylpyrrolidin-3-ol?
The IUPAC name of (3R,4R)-1-(2,4-difluorophenyl)sulfonyl-3,4-dimethylpyrrolidin-3-ol (CID 72865735) is (3R,4R)-1-(2,4-difluorophenyl)sulfonyl-3,4-dimethylpyrrolidin-3-ol.
What is the SMILES notation for (3R,4R)-1-(2,4-difluorophenyl)sulfonyl-3,4-dimethylpyrrolidin-3-ol?
The canonical SMILES for (3R,4R)-1-(2,4-difluorophenyl)sulfonyl-3,4-dimethylpyrrolidin-3-ol is C[C@@H]1CN(S(=O)(=O)c2ccc(F)cc2F)C[C@]1(C)O.
What is the InChIKey of (3R,4R)-1-(2,4-difluorophenyl)sulfonyl-3,4-dimethylpyrrolidin-3-ol?
The InChIKey is XKRBJTTTWCURGV-PELKAZGASA-N. The full InChI is InChI=1S/C12H15F2NO3S/c1-8-6-15(7-12(8,2)16)19(17,18)11-4-3-9(13)5-10(11)14/h3-5,8,16H,6-7H2,1-2H3/t8-,12+/m1/s1.
What are the key properties of (3R,4R)-1-(2,4-difluorophenyl)sulfonyl-3,4-dimethylpyrrolidin-3-ol?
(3R,4R)-1-(2,4-difluorophenyl)sulfonyl-3,4-dimethylpyrrolidin-3-ol has a molecular weight of 291.32 g/mol, XLogP of 1.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-(2,4-difluorophenyl)sulfonyl-3,4-dimethylpyrrolidin-3-ol is sourced from PubChem (CID 72865735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).