5-(3,4-difluorophenyl)-1-(2-propan-2-yloxyethylsulfonyl)pyrrolidin-3-ol

C15H21F2NO4S — CID 128963749

IUPAC5-(3,4-difluorophenyl)-1-(2-propan-2-yloxyethylsulfonyl)pyrrolidin-3-ol
SMILESCC(C)OCCS(=O)(=O)N1CC(O)CC1c1ccc(F)c(F)c1
InChIInChI=1S/C15H21F2NO4S/c1-10(2)22-5-6-23(20,21)18-9-12(19)8-15(18)11-3-4-13(16)14(17)7-11/h3-4,7,10,12,15,19H,5-6,8-9H2,1-2H3
InChIKeyYCTDKXCWZPTZIC-UHFFFAOYSA-N
MW349.40 g/mol
LogP1.83
Rot. Bonds6

About 5-(3,4-difluorophenyl)-1-(2-propan-2-yloxyethylsulfonyl)pyrrolidin-3-ol

5-(3,4-difluorophenyl)-1-(2-propan-2-yloxyethylsulfonyl)pyrrolidin-3-ol (PubChem CID 128963749) has the molecular formula C15H21F2NO4S and a molecular weight of 349.40 g/mol. Its IUPAC name is 5-(3,4-difluorophenyl)-1-(2-propan-2-yloxyethylsulfonyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name5-(3,4-difluorophenyl)-1-(2-propan-2-yloxyethylsulfonyl)pyrrolidin-3-ol
PubChem CID128963749
Molecular FormulaC15H21F2NO4S
Molecular Weight349.40 g/mol
Exact Mass349.12
IUPAC Name5-(3,4-difluorophenyl)-1-(2-propan-2-yloxyethylsulfonyl)pyrrolidin-3-ol
SMILESCC(C)OCCS(=O)(=O)N1CC(O)CC1c1ccc(F)c(F)c1
InChIInChI=1S/C15H21F2NO4S/c1-10(2)22-5-6-23(20,21)18-9-12(19)8-15(18)11-3-4-13(16)14(17)7-11/h3-4,7,10,12,15,19H,5-6,8-9H2,1-2H3
InChIKeyYCTDKXCWZPTZIC-UHFFFAOYSA-N
XLogP1.83
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.40
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(3-fluorophenyl)-1-(2-methoxyethylsulfonyl)pyrrolidin-3-ol
CID 128964231
(3R,5R)-1-(2-methoxyethylsulfonyl)-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol
CID 99703425
(3S,5S)-5-(3,4-difluorophenyl)-1-(2-methylpyrazol-3-yl)sulfonylpyrrolidin-3-ol
CID 100696306
5-[(dimethylamino)methyl]-1-(2-propan-2-yloxyethylsulfonyl)pyrrolidin-3-ol
CID 79593792
(3S,5S)-5-(3,4-difluorophenyl)-1-pyridin-3-ylsulfonylpyrrolidin-3-ol
CID 100664418
3-[(2S,4R)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-N-methylpropanamide
CID 129350554
(3R,5S)-1-ethylsulfonyl-5-(3-methoxyphenyl)pyrrolidin-3-ol
CID 129481403
1-[(2S,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-hydroxy-3-methylbutan-1-one
CID 129348407
1-[(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-hydroxy-3-methylbutan-1-one
CID 129348408
1-[(2S,4R)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-3-pyridin-2-ylpropan-1-one
CID 129352333
(3S,5R)-5-(3,4-difluorophenyl)-1-(6-ethoxypyrimidin-4-yl)pyrrolidin-3-ol
CID 100615084
5-(3,4-difluorophenyl)-1-(6-ethoxypyrimidin-4-yl)pyrrolidin-3-ol
CID 128963877

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-difluorophenyl)-1-(2-propan-2-yloxyethylsulfonyl)pyrrolidin-3-ol?
The IUPAC name of 5-(3,4-difluorophenyl)-1-(2-propan-2-yloxyethylsulfonyl)pyrrolidin-3-ol (CID 128963749) is 5-(3,4-difluorophenyl)-1-(2-propan-2-yloxyethylsulfonyl)pyrrolidin-3-ol.
What is the SMILES notation for 5-(3,4-difluorophenyl)-1-(2-propan-2-yloxyethylsulfonyl)pyrrolidin-3-ol?
The canonical SMILES for 5-(3,4-difluorophenyl)-1-(2-propan-2-yloxyethylsulfonyl)pyrrolidin-3-ol is CC(C)OCCS(=O)(=O)N1CC(O)CC1c1ccc(F)c(F)c1.
What is the InChIKey of 5-(3,4-difluorophenyl)-1-(2-propan-2-yloxyethylsulfonyl)pyrrolidin-3-ol?
The InChIKey is YCTDKXCWZPTZIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2NO4S/c1-10(2)22-5-6-23(20,21)18-9-12(19)8-15(18)11-3-4-13(16)14(17)7-11/h3-4,7,10,12,15,19H,5-6,8-9H2,1-2H3.
What are the key properties of 5-(3,4-difluorophenyl)-1-(2-propan-2-yloxyethylsulfonyl)pyrrolidin-3-ol?
5-(3,4-difluorophenyl)-1-(2-propan-2-yloxyethylsulfonyl)pyrrolidin-3-ol has a molecular weight of 349.40 g/mol, XLogP of 1.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4-difluorophenyl)-1-(2-propan-2-yloxyethylsulfonyl)pyrrolidin-3-ol is sourced from PubChem (CID 128963749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).