(3,4-dihydroxypyrrolidin-1-yl)-[4-(methylsulfonylmethyl)phenyl]methanone

C13H17NO5S — CID 106671289

IUPAC(3,4-dihydroxypyrrolidin-1-yl)-[4-(methylsulfonylmethyl)phenyl]methanone
SMILESCS(=O)(=O)Cc1ccc(C(=O)N2CC(O)C(O)C2)cc1
InChIInChI=1S/C13H17NO5S/c1-20(18,19)8-9-2-4-10(5-3-9)13(17)14-6-11(15)12(16)7-14/h2-5,11-12,15-16H,6-8H2,1H3
InChIKeyUZIHZXYZPCSLLI-UHFFFAOYSA-N
MW299.35 g/mol
LogP-0.59
Rot. Bonds3

About (3,4-dihydroxypyrrolidin-1-yl)-[4-(methylsulfonylmethyl)phenyl]methanone

(3,4-dihydroxypyrrolidin-1-yl)-[4-(methylsulfonylmethyl)phenyl]methanone (PubChem CID 106671289) has the molecular formula C13H17NO5S and a molecular weight of 299.35 g/mol. Its IUPAC name is (3,4-dihydroxypyrrolidin-1-yl)-[4-(methylsulfonylmethyl)phenyl]methanone.

Molecular Properties

Compound Name(3,4-dihydroxypyrrolidin-1-yl)-[4-(methylsulfonylmethyl)phenyl]methanone
PubChem CID106671289
Molecular FormulaC13H17NO5S
Molecular Weight299.35 g/mol
Exact Mass299.08
IUPAC Name(3,4-dihydroxypyrrolidin-1-yl)-[4-(methylsulfonylmethyl)phenyl]methanone
SMILESCS(=O)(=O)Cc1ccc(C(=O)N2CC(O)C(O)C2)cc1
InChIInChI=1S/C13H17NO5S/c1-20(18,19)8-9-2-4-10(5-3-9)13(17)14-6-11(15)12(16)7-14/h2-5,11-12,15-16H,6-8H2,1H3
InChIKeyUZIHZXYZPCSLLI-UHFFFAOYSA-N
XLogP-0.59
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 5-0.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S,6S)-2,6-dimethylmorpholin-4-yl]-[4-(methylsulfonylmethyl)phenyl]methanone
CID 27660858
(3S,4S)-4-methyl-1-[4-(methylsulfonylmethyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 120952072
(3S,4S)-1-[4-(methylsulfonylmethyl)benzoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950235
[4-(methylsulfonylmethyl)phenyl]-(4-propylpiperazin-1-yl)methanone
CID 112790428
(3-benzylpyrrolidin-1-yl)-[4-(methylsulfonylmethyl)phenyl]methanone
CID 136527673
[4-(methylsulfonylmethyl)phenyl]-(4-phenylpiperidin-1-yl)methanone
CID 39580416
N,N-dimethyl-4-[4-(methylsulfonylmethyl)benzoyl]piperazine-1-sulfonamide
CID 32501840
N-[[4-[(3S,4R)-3,4-dihydroxypyrrolidine-1-carbonyl]phenyl]methyl]acetamide
CID 79404212
[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-(4-hydroxyphenyl)methanone
CID 79411207
(4-benzylpiperazin-4-ium-1-yl)-[4-(methylsulfonylmethyl)phenyl]methanone
CID 8713455
4-[(3S,4R)-3,4-dihydroxypyrrolidine-1-carbonyl]-N-ethylbenzenesulfonamide
CID 79406673
(2-methylpiperidin-1-yl)-[4-(methylsulfonylmethyl)phenyl]methanone
CID 42889122

Frequently Asked Questions

What is the IUPAC name of (3,4-dihydroxypyrrolidin-1-yl)-[4-(methylsulfonylmethyl)phenyl]methanone?
The IUPAC name of (3,4-dihydroxypyrrolidin-1-yl)-[4-(methylsulfonylmethyl)phenyl]methanone (CID 106671289) is (3,4-dihydroxypyrrolidin-1-yl)-[4-(methylsulfonylmethyl)phenyl]methanone.
What is the SMILES notation for (3,4-dihydroxypyrrolidin-1-yl)-[4-(methylsulfonylmethyl)phenyl]methanone?
The canonical SMILES for (3,4-dihydroxypyrrolidin-1-yl)-[4-(methylsulfonylmethyl)phenyl]methanone is CS(=O)(=O)Cc1ccc(C(=O)N2CC(O)C(O)C2)cc1.
What is the InChIKey of (3,4-dihydroxypyrrolidin-1-yl)-[4-(methylsulfonylmethyl)phenyl]methanone?
The InChIKey is UZIHZXYZPCSLLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5S/c1-20(18,19)8-9-2-4-10(5-3-9)13(17)14-6-11(15)12(16)7-14/h2-5,11-12,15-16H,6-8H2,1H3.
What are the key properties of (3,4-dihydroxypyrrolidin-1-yl)-[4-(methylsulfonylmethyl)phenyl]methanone?
(3,4-dihydroxypyrrolidin-1-yl)-[4-(methylsulfonylmethyl)phenyl]methanone has a molecular weight of 299.35 g/mol, XLogP of -0.59, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dihydroxypyrrolidin-1-yl)-[4-(methylsulfonylmethyl)phenyl]methanone is sourced from PubChem (CID 106671289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).