(2R,4R)-1-(2-chloro-4-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid

C12H14ClNO5S — CID 79000802

IUPAC(2R,4R)-1-(2-chloro-4-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2C[C@H](O)C[C@@H]2C(=O)O)c(Cl)c1
InChIInChI=1S/C12H14ClNO5S/c1-7-2-3-11(9(13)4-7)20(18,19)14-6-8(15)5-10(14)12(16)17/h2-4,8,10,15H,5-6H2,1H3,(H,16,17)/t8-,10-/m1/s1
InChIKeyDZTLRVXCFYOLGX-PSASIEDQSA-N
MW319.77 g/mol
LogP0.86
Rot. Bonds3

About (2R,4R)-1-(2-chloro-4-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid

(2R,4R)-1-(2-chloro-4-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 79000802) has the molecular formula C12H14ClNO5S and a molecular weight of 319.77 g/mol. Its IUPAC name is (2R,4R)-1-(2-chloro-4-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4R)-1-(2-chloro-4-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID79000802
Molecular FormulaC12H14ClNO5S
Molecular Weight319.77 g/mol
Exact Mass319.03
IUPAC Name(2R,4R)-1-(2-chloro-4-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2C[C@H](O)C[C@@H]2C(=O)O)c(Cl)c1
InChIInChI=1S/C12H14ClNO5S/c1-7-2-3-11(9(13)4-7)20(18,19)14-6-8(15)5-10(14)12(16)17/h2-4,8,10,15H,5-6H2,1H3,(H,16,17)/t8-,10-/m1/s1
InChIKeyDZTLRVXCFYOLGX-PSASIEDQSA-N
XLogP0.86
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.77
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-1-(2-chloro-4-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,4R)-1-(2-chloro-4-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid (CID 79000802) is (2R,4R)-1-(2-chloro-4-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,4R)-1-(2-chloro-4-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,4R)-1-(2-chloro-4-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid is Cc1ccc(S(=O)(=O)N2C[C@H](O)C[C@@H]2C(=O)O)c(Cl)c1.
What is the InChIKey of (2R,4R)-1-(2-chloro-4-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is DZTLRVXCFYOLGX-PSASIEDQSA-N. The full InChI is InChI=1S/C12H14ClNO5S/c1-7-2-3-11(9(13)4-7)20(18,19)14-6-8(15)5-10(14)12(16)17/h2-4,8,10,15H,5-6H2,1H3,(H,16,17)/t8-,10-/m1/s1.
What are the key properties of (2R,4R)-1-(2-chloro-4-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid?
(2R,4R)-1-(2-chloro-4-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 319.77 g/mol, XLogP of 0.86, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-1-(2-chloro-4-methylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 79000802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).