1-(2-ethylsulfonylphenyl)-4-hydroxypyrrolidine-2-carboxylic acid

C13H17NO5S — CID 43453509

IUPAC1-(2-ethylsulfonylphenyl)-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCCS(=O)(=O)c1ccccc1N1CC(O)CC1C(=O)O
InChIInChI=1S/C13H17NO5S/c1-2-20(18,19)12-6-4-3-5-10(12)14-8-9(15)7-11(14)13(16)17/h3-6,9,11,15H,2,7-8H2,1H3,(H,16,17)
InChIKeyHBHYBSUAVHQOLS-UHFFFAOYSA-N
MW299.35 g/mol
LogP0.50
Rot. Bonds4

About 1-(2-ethylsulfonylphenyl)-4-hydroxypyrrolidine-2-carboxylic acid

1-(2-ethylsulfonylphenyl)-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 43453509) has the molecular formula C13H17NO5S and a molecular weight of 299.35 g/mol. Its IUPAC name is 1-(2-ethylsulfonylphenyl)-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(2-ethylsulfonylphenyl)-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID43453509
Molecular FormulaC13H17NO5S
Molecular Weight299.35 g/mol
Exact Mass299.08
IUPAC Name1-(2-ethylsulfonylphenyl)-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCCS(=O)(=O)c1ccccc1N1CC(O)CC1C(=O)O
InChIInChI=1S/C13H17NO5S/c1-2-20(18,19)12-6-4-3-5-10(12)14-8-9(15)7-11(14)13(16)17/h3-6,9,11,15H,2,7-8H2,1H3,(H,16,17)
InChIKeyHBHYBSUAVHQOLS-UHFFFAOYSA-N
XLogP0.50
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-hydroxy-1-(2-propylsulfonylphenyl)pyrrolidine-2-carboxylic acid
CID 43453608
4-ethyl-1-(2-sulfamoylphenyl)piperidine-2-carboxylic acid
CID 114427524
(3S,4S)-1-(2-ethylsulfonylphenyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122064007
1-[1-(2-ethylsulfonylphenyl)piperidin-4-yl]ethanone
CID 63844803
4-hydroxy-1-(2-methoxyphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 43092681
(2S)-4-hydroxy-1-(2-methoxyphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 61144403
1-(2-ethylsulfonylphenyl)-4-methylpyrrolidin-3-amine
CID 103577492
(2S)-1-tert-butylsulfonyl-2,3-dihydroindole-2-carboxylic acid
CID 55232020
1-(2-ethylsulfonylphenyl)-2-methylpiperidin-4-amine
CID 115313599
1-(1,3-benzoxazol-2-yl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 54895616
[1-(2-ethylsulfonylphenyl)pyrrolidin-3-yl]methanamine
CID 62063097
2-(bromomethyl)-1-(2-ethylsulfonylphenyl)pyrrolidine
CID 80667738

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylsulfonylphenyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(2-ethylsulfonylphenyl)-4-hydroxypyrrolidine-2-carboxylic acid (CID 43453509) is 1-(2-ethylsulfonylphenyl)-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(2-ethylsulfonylphenyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(2-ethylsulfonylphenyl)-4-hydroxypyrrolidine-2-carboxylic acid is CCS(=O)(=O)c1ccccc1N1CC(O)CC1C(=O)O.
What is the InChIKey of 1-(2-ethylsulfonylphenyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is HBHYBSUAVHQOLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5S/c1-2-20(18,19)12-6-4-3-5-10(12)14-8-9(15)7-11(14)13(16)17/h3-6,9,11,15H,2,7-8H2,1H3,(H,16,17).
What are the key properties of 1-(2-ethylsulfonylphenyl)-4-hydroxypyrrolidine-2-carboxylic acid?
1-(2-ethylsulfonylphenyl)-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 299.35 g/mol, XLogP of 0.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylsulfonylphenyl)-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 43453509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).