(2S,4R)-1-acetyl-4-(2-chloro-4-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid

C13H13ClFNO5S — CID 68502502

IUPAC(2S,4R)-1-acetyl-4-(2-chloro-4-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid
SMILESCC(=O)N1C[C@H](S(=O)(=O)c2ccc(F)cc2Cl)C[C@H]1C(=O)O
InChIInChI=1S/C13H13ClFNO5S/c1-7(17)16-6-9(5-11(16)13(18)19)22(20,21)12-3-2-8(15)4-10(12)14/h2-4,9,11H,5-6H2,1H3,(H,18,19)/t9-,11+/m1/s1
InChIKeyIQLZUXBELSNRGJ-KOLCDFICSA-N
MW349.77 g/mol
LogP1.33
Rot. Bonds3

About (2S,4R)-1-acetyl-4-(2-chloro-4-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid

(2S,4R)-1-acetyl-4-(2-chloro-4-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid (PubChem CID 68502502) has the molecular formula C13H13ClFNO5S and a molecular weight of 349.77 g/mol. Its IUPAC name is (2S,4R)-1-acetyl-4-(2-chloro-4-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-acetyl-4-(2-chloro-4-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid
PubChem CID68502502
Molecular FormulaC13H13ClFNO5S
Molecular Weight349.77 g/mol
Exact Mass349.02
IUPAC Name(2S,4R)-1-acetyl-4-(2-chloro-4-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid
SMILESCC(=O)N1C[C@H](S(=O)(=O)c2ccc(F)cc2Cl)C[C@H]1C(=O)O
InChIInChI=1S/C13H13ClFNO5S/c1-7(17)16-6-9(5-11(16)13(18)19)22(20,21)12-3-2-8(15)4-10(12)14/h2-4,9,11H,5-6H2,1H3,(H,18,19)/t9-,11+/m1/s1
InChIKeyIQLZUXBELSNRGJ-KOLCDFICSA-N
XLogP1.33
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.77
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-acetyl-4-(2-chloro-4-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-acetyl-4-(2-chloro-4-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid (CID 68502502) is (2S,4R)-1-acetyl-4-(2-chloro-4-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-acetyl-4-(2-chloro-4-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-acetyl-4-(2-chloro-4-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid is CC(=O)N1C[C@H](S(=O)(=O)c2ccc(F)cc2Cl)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4R)-1-acetyl-4-(2-chloro-4-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid?
The InChIKey is IQLZUXBELSNRGJ-KOLCDFICSA-N. The full InChI is InChI=1S/C13H13ClFNO5S/c1-7(17)16-6-9(5-11(16)13(18)19)22(20,21)12-3-2-8(15)4-10(12)14/h2-4,9,11H,5-6H2,1H3,(H,18,19)/t9-,11+/m1/s1.
What are the key properties of (2S,4R)-1-acetyl-4-(2-chloro-4-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid?
(2S,4R)-1-acetyl-4-(2-chloro-4-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid has a molecular weight of 349.77 g/mol, XLogP of 1.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-acetyl-4-(2-chloro-4-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 68502502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).