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

C11H11BrFNO5S — CID 104889669

IUPAC(2S,4R)-1-(4-bromo-2-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H](O)CN1S(=O)(=O)c1ccc(Br)cc1F
InChIInChI=1S/C11H11BrFNO5S/c12-6-1-2-10(8(13)3-6)20(18,19)14-5-7(15)4-9(14)11(16)17/h1-3,7,9,15H,4-5H2,(H,16,17)/t7-,9+/m1/s1
InChIKeyNGFYMTWIHCDTDY-APPZFPTMSA-N
MW368.18 g/mol
LogP0.80
Rot. Bonds3

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

(2S,4R)-1-(4-bromo-2-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 104889669) has the molecular formula C11H11BrFNO5S and a molecular weight of 368.18 g/mol. Its IUPAC name is (2S,4R)-1-(4-bromo-2-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-(4-bromo-2-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID104889669
Molecular FormulaC11H11BrFNO5S
Molecular Weight368.18 g/mol
Exact Mass366.95
IUPAC Name(2S,4R)-1-(4-bromo-2-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H](O)CN1S(=O)(=O)c1ccc(Br)cc1F
InChIInChI=1S/C11H11BrFNO5S/c12-6-1-2-10(8(13)3-6)20(18,19)14-5-7(15)4-9(14)11(16)17/h1-3,7,9,15H,4-5H2,(H,16,17)/t7-,9+/m1/s1
InChIKeyNGFYMTWIHCDTDY-APPZFPTMSA-N
XLogP0.80
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.18
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-Bromophenyl)sulfonyl]proline
CID 2765073
trans-1-Benzenesulfonyl-4-hydroxy-pyrrolidine-2-carboxylic acid methyl ester
CID 18445902
methyl (2R,4S)-1-(4-bromo-2-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 44602059
(2S,4R)-1-(4-fluorobenzenesulfonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 6362814
4-Acetyloxy-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 16263346
1-(4-Fluorobenzenesulfonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 3557191
1-(4-Bromobenzenesulfonyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 16286960
(2S)-1-(4-bromophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 770856
(2S,4S)-1-(4-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 7041086
methyl (2R,4R)-1-(4-bromophenyl)sulfinyl-4-fluoropyrrolidine-2-carboxylate
CID 68783110
Methyl 1-(4-bromophenyl)sulfinyl-4-fluoropyrrolidine-2-carboxylate
CID 68784263
(2S,4R)-1-(4-fluorophenyl)sulfinyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 90247909

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-(4-bromo-2-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-(4-bromo-2-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid (CID 104889669) is (2S,4R)-1-(4-bromo-2-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-(4-bromo-2-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-(4-bromo-2-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1C[C@@H](O)CN1S(=O)(=O)c1ccc(Br)cc1F.
What is the InChIKey of (2S,4R)-1-(4-bromo-2-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is NGFYMTWIHCDTDY-APPZFPTMSA-N. The full InChI is InChI=1S/C11H11BrFNO5S/c12-6-1-2-10(8(13)3-6)20(18,19)14-5-7(15)4-9(14)11(16)17/h1-3,7,9,15H,4-5H2,(H,16,17)/t7-,9+/m1/s1.
What are the key properties of (2S,4R)-1-(4-bromo-2-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid?
(2S,4R)-1-(4-bromo-2-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 368.18 g/mol, XLogP of 0.80, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-(4-bromo-2-fluorophenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 104889669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).