1-(4-bromo-3-fluorophenyl)sulfonyl-2-methylpyrrolidine-2-carboxylic acid

C12H13BrFNO4S — CID 102978187

IUPAC1-(4-bromo-3-fluorophenyl)sulfonyl-2-methylpyrrolidine-2-carboxylic acid
SMILESCC1(C(=O)O)CCCN1S(=O)(=O)c1ccc(Br)c(F)c1
InChIInChI=1S/C12H13BrFNO4S/c1-12(11(16)17)5-2-6-15(12)20(18,19)8-3-4-9(13)10(14)7-8/h3-4,7H,2,5-6H2,1H3,(H,16,17)
InChIKeyWLHVEIZWCGJVEL-UHFFFAOYSA-N
MW366.21 g/mol
LogP2.22
Rot. Bonds3

About 1-(4-bromo-3-fluorophenyl)sulfonyl-2-methylpyrrolidine-2-carboxylic acid

1-(4-bromo-3-fluorophenyl)sulfonyl-2-methylpyrrolidine-2-carboxylic acid (PubChem CID 102978187) has the molecular formula C12H13BrFNO4S and a molecular weight of 366.21 g/mol. Its IUPAC name is 1-(4-bromo-3-fluorophenyl)sulfonyl-2-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(4-bromo-3-fluorophenyl)sulfonyl-2-methylpyrrolidine-2-carboxylic acid
PubChem CID102978187
Molecular FormulaC12H13BrFNO4S
Molecular Weight366.21 g/mol
Exact Mass364.97
IUPAC Name1-(4-bromo-3-fluorophenyl)sulfonyl-2-methylpyrrolidine-2-carboxylic acid
SMILESCC1(C(=O)O)CCCN1S(=O)(=O)c1ccc(Br)c(F)c1
InChIInChI=1S/C12H13BrFNO4S/c1-12(11(16)17)5-2-6-15(12)20(18,19)8-3-4-9(13)10(14)7-8/h3-4,7H,2,5-6H2,1H3,(H,16,17)
InChIKeyWLHVEIZWCGJVEL-UHFFFAOYSA-N
XLogP2.22
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.21
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-fluorophenyl)sulfonyl-2-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(4-bromo-3-fluorophenyl)sulfonyl-2-methylpyrrolidine-2-carboxylic acid (CID 102978187) is 1-(4-bromo-3-fluorophenyl)sulfonyl-2-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(4-bromo-3-fluorophenyl)sulfonyl-2-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(4-bromo-3-fluorophenyl)sulfonyl-2-methylpyrrolidine-2-carboxylic acid is CC1(C(=O)O)CCCN1S(=O)(=O)c1ccc(Br)c(F)c1.
What is the InChIKey of 1-(4-bromo-3-fluorophenyl)sulfonyl-2-methylpyrrolidine-2-carboxylic acid?
The InChIKey is WLHVEIZWCGJVEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFNO4S/c1-12(11(16)17)5-2-6-15(12)20(18,19)8-3-4-9(13)10(14)7-8/h3-4,7H,2,5-6H2,1H3,(H,16,17).
What are the key properties of 1-(4-bromo-3-fluorophenyl)sulfonyl-2-methylpyrrolidine-2-carboxylic acid?
1-(4-bromo-3-fluorophenyl)sulfonyl-2-methylpyrrolidine-2-carboxylic acid has a molecular weight of 366.21 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-fluorophenyl)sulfonyl-2-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 102978187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).