(2S,4R)-1-(4-fluorophenyl)sulfinyl-4-hydroxypyrrolidine-2-carboxylic acid

C11H12FNO4S — CID 90247909

IUPAC(2S,4R)-1-(4-fluorophenyl)sulfinyl-4-hydroxypyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H](O)CN1S(=O)c1ccc(F)cc1
InChIInChI=1S/C11H12FNO4S/c12-7-1-3-9(4-2-7)18(17)13-6-8(14)5-10(13)11(15)16/h1-4,8,10,14H,5-6H2,(H,15,16)/t8-,10+,18?/m1/s1
InChIKeyIUBPHBUGXIGABS-QIOYAIMVSA-N
MW273.28 g/mol
LogP0.37
Rot. Bonds3

About (2S,4R)-1-(4-fluorophenyl)sulfinyl-4-hydroxypyrrolidine-2-carboxylic acid

(2S,4R)-1-(4-fluorophenyl)sulfinyl-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 90247909) has the molecular formula C11H12FNO4S and a molecular weight of 273.28 g/mol. Its IUPAC name is (2S,4R)-1-(4-fluorophenyl)sulfinyl-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-(4-fluorophenyl)sulfinyl-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID90247909
Molecular FormulaC11H12FNO4S
Molecular Weight273.28 g/mol
Exact Mass273.05
IUPAC Name(2S,4R)-1-(4-fluorophenyl)sulfinyl-4-hydroxypyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H](O)CN1S(=O)c1ccc(F)cc1
InChIInChI=1S/C11H12FNO4S/c12-7-1-3-9(4-2-7)18(17)13-6-8(14)5-10(13)11(15)16/h1-4,8,10,14H,5-6H2,(H,15,16)/t8-,10+,18?/m1/s1
InChIKeyIUBPHBUGXIGABS-QIOYAIMVSA-N
XLogP0.37
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-(4-fluorophenyl)sulfinyl-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-(4-fluorophenyl)sulfinyl-4-hydroxypyrrolidine-2-carboxylic acid (CID 90247909) is (2S,4R)-1-(4-fluorophenyl)sulfinyl-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-(4-fluorophenyl)sulfinyl-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-(4-fluorophenyl)sulfinyl-4-hydroxypyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1C[C@@H](O)CN1S(=O)c1ccc(F)cc1.
What is the InChIKey of (2S,4R)-1-(4-fluorophenyl)sulfinyl-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is IUBPHBUGXIGABS-QIOYAIMVSA-N. The full InChI is InChI=1S/C11H12FNO4S/c12-7-1-3-9(4-2-7)18(17)13-6-8(14)5-10(13)11(15)16/h1-4,8,10,14H,5-6H2,(H,15,16)/t8-,10+,18?/m1/s1.
What are the key properties of (2S,4R)-1-(4-fluorophenyl)sulfinyl-4-hydroxypyrrolidine-2-carboxylic acid?
(2S,4R)-1-(4-fluorophenyl)sulfinyl-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 273.28 g/mol, XLogP of 0.37, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-(4-fluorophenyl)sulfinyl-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 90247909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).