(2S,4R)-4-(2,4-difluorophenyl)sulfonylpyrrolidine-2-carboxylic acid

C11H11F2NO4S — CID 67278593

IUPAC(2S,4R)-4-(2,4-difluorophenyl)sulfonylpyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H](S(=O)(=O)c2ccc(F)cc2F)CN1
InChIInChI=1S/C11H11F2NO4S/c12-6-1-2-10(8(13)3-6)19(17,18)7-4-9(11(15)16)14-5-7/h1-3,7,9,14H,4-5H2,(H,15,16)/t7-,9+/m1/s1
InChIKeyBDUCNTRAFWYCIR-APPZFPTMSA-N
MW291.27 g/mol
LogP0.55
Rot. Bonds3

About (2S,4R)-4-(2,4-difluorophenyl)sulfonylpyrrolidine-2-carboxylic acid

(2S,4R)-4-(2,4-difluorophenyl)sulfonylpyrrolidine-2-carboxylic acid (PubChem CID 67278593) has the molecular formula C11H11F2NO4S and a molecular weight of 291.27 g/mol. Its IUPAC name is (2S,4R)-4-(2,4-difluorophenyl)sulfonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-(2,4-difluorophenyl)sulfonylpyrrolidine-2-carboxylic acid
PubChem CID67278593
Molecular FormulaC11H11F2NO4S
Molecular Weight291.27 g/mol
Exact Mass291.04
IUPAC Name(2S,4R)-4-(2,4-difluorophenyl)sulfonylpyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H](S(=O)(=O)c2ccc(F)cc2F)CN1
InChIInChI=1S/C11H11F2NO4S/c12-6-1-2-10(8(13)3-6)19(17,18)7-4-9(11(15)16)14-5-7/h1-3,7,9,14H,4-5H2,(H,15,16)/t7-,9+/m1/s1
InChIKeyBDUCNTRAFWYCIR-APPZFPTMSA-N
XLogP0.55
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.27
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(2,4-difluorophenyl)sulfonylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-(2,4-difluorophenyl)sulfonylpyrrolidine-2-carboxylic acid (CID 67278593) is (2S,4R)-4-(2,4-difluorophenyl)sulfonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-(2,4-difluorophenyl)sulfonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-(2,4-difluorophenyl)sulfonylpyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1C[C@@H](S(=O)(=O)c2ccc(F)cc2F)CN1.
What is the InChIKey of (2S,4R)-4-(2,4-difluorophenyl)sulfonylpyrrolidine-2-carboxylic acid?
The InChIKey is BDUCNTRAFWYCIR-APPZFPTMSA-N. The full InChI is InChI=1S/C11H11F2NO4S/c12-6-1-2-10(8(13)3-6)19(17,18)7-4-9(11(15)16)14-5-7/h1-3,7,9,14H,4-5H2,(H,15,16)/t7-,9+/m1/s1.
What are the key properties of (2S,4R)-4-(2,4-difluorophenyl)sulfonylpyrrolidine-2-carboxylic acid?
(2S,4R)-4-(2,4-difluorophenyl)sulfonylpyrrolidine-2-carboxylic acid has a molecular weight of 291.27 g/mol, XLogP of 0.55, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-(2,4-difluorophenyl)sulfonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 67278593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).