(1S)-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-2,2-dimethylpropan-1-ol

C15H22FNO3S — CID 58594579

IUPAC(1S)-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-2,2-dimethylpropan-1-ol
SMILESCC(C)(C)[C@H](O)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C15H22FNO3S/c1-15(2,3)14(18)13-5-4-10-17(13)21(19,20)12-8-6-11(16)7-9-12/h6-9,13-14,18H,4-5,10H2,1-3H3/t13-,14+/m0/s1
InChIKeyHWBHROSLCBHLMS-UONOGXRCSA-N
MW315.41 g/mol
LogP2.39
Rot. Bonds3

About (1S)-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-2,2-dimethylpropan-1-ol

(1S)-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-2,2-dimethylpropan-1-ol (PubChem CID 58594579) has the molecular formula C15H22FNO3S and a molecular weight of 315.41 g/mol. Its IUPAC name is (1S)-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-2,2-dimethylpropan-1-ol.

Molecular Properties

Compound Name(1S)-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-2,2-dimethylpropan-1-ol
PubChem CID58594579
Molecular FormulaC15H22FNO3S
Molecular Weight315.41 g/mol
Exact Mass315.13
IUPAC Name(1S)-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-2,2-dimethylpropan-1-ol
SMILESCC(C)(C)[C@H](O)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C15H22FNO3S/c1-15(2,3)14(18)13-5-4-10-17(13)21(19,20)12-8-6-11(16)7-9-12/h6-9,13-14,18H,4-5,10H2,1-3H3/t13-,14+/m0/s1
InChIKeyHWBHROSLCBHLMS-UONOGXRCSA-N
XLogP2.39
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ST016344
CID 297354
((2S)-1-(benzenesulfonyl)pyrrolidin-2-yl)methanol
CID 15696145
N-ethyl-N-[(2S)-1-hydroxy-4-methylpentan-2-yl]benzenesulfonamide
CID 44601996
1-tosyl-2-(S)-pyrrolidinemethanol
CID 724414
(3R)-1-(2-fluoro-4-methylphenyl)sulfonylpyrrolidin-3-ol
CID 97239292
[1-(4-Fluorophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 3722450
[(2S,4R)-4-(difluoromethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanol
CID 11990910
1-[1-(Toluene-4-sulfonyl)-pyrrolidin-2-yl]-ethanol
CID 77744550
[(2S,4S)-4-fluoro-1-(2,4,5-trifluorobenzenesulfonyl)pyrrolidin-2-yl]methanol
CID 136581769
[1-(3-Fluorophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 4990892
[(2R)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 39086676
N-[(2R)-3-(2,4-dimethylpyrrolidin-1-yl)-2-hydroxypropyl]-N-(trifluoromethyl)benzenesulfonamide
CID 69366996

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-2,2-dimethylpropan-1-ol?
The IUPAC name of (1S)-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-2,2-dimethylpropan-1-ol (CID 58594579) is (1S)-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-2,2-dimethylpropan-1-ol.
What is the SMILES notation for (1S)-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-2,2-dimethylpropan-1-ol?
The canonical SMILES for (1S)-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-2,2-dimethylpropan-1-ol is CC(C)(C)[C@H](O)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (1S)-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-2,2-dimethylpropan-1-ol?
The InChIKey is HWBHROSLCBHLMS-UONOGXRCSA-N. The full InChI is InChI=1S/C15H22FNO3S/c1-15(2,3)14(18)13-5-4-10-17(13)21(19,20)12-8-6-11(16)7-9-12/h6-9,13-14,18H,4-5,10H2,1-3H3/t13-,14+/m0/s1.
What are the key properties of (1S)-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-2,2-dimethylpropan-1-ol?
(1S)-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-2,2-dimethylpropan-1-ol has a molecular weight of 315.41 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(2S)-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-2,2-dimethylpropan-1-ol is sourced from PubChem (CID 58594579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).