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

C12H13BrFNO4S — CID 63149304

IUPAC1-(2-bromo-4-fluorophenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(S(=O)(=O)c2ccc(F)cc2Br)C1
InChIInChI=1S/C12H13BrFNO4S/c1-12(11(16)17)4-5-15(7-12)20(18,19)10-3-2-8(14)6-9(10)13/h2-3,6H,4-5,7H2,1H3,(H,16,17)
InChIKeyUSGMXMFOKNCLJU-UHFFFAOYSA-N
MW366.21 g/mol
LogP2.07
Rot. Bonds3

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

1-(2-bromo-4-fluorophenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 63149304) has the molecular formula C12H13BrFNO4S and a molecular weight of 366.21 g/mol. Its IUPAC name is 1-(2-bromo-4-fluorophenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-bromo-4-fluorophenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid
PubChem CID63149304
Molecular FormulaC12H13BrFNO4S
Molecular Weight366.21 g/mol
Exact Mass364.97
IUPAC Name1-(2-bromo-4-fluorophenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(S(=O)(=O)c2ccc(F)cc2Br)C1
InChIInChI=1S/C12H13BrFNO4S/c1-12(11(16)17)4-5-15(7-12)20(18,19)10-3-2-8(14)6-9(10)13/h2-3,6H,4-5,7H2,1H3,(H,16,17)
InChIKeyUSGMXMFOKNCLJU-UHFFFAOYSA-N
XLogP2.07
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 ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-fluorophenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2-bromo-4-fluorophenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid (CID 63149304) is 1-(2-bromo-4-fluorophenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-bromo-4-fluorophenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2-bromo-4-fluorophenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(S(=O)(=O)c2ccc(F)cc2Br)C1.
What is the InChIKey of 1-(2-bromo-4-fluorophenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is USGMXMFOKNCLJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFNO4S/c1-12(11(16)17)4-5-15(7-12)20(18,19)10-3-2-8(14)6-9(10)13/h2-3,6H,4-5,7H2,1H3,(H,16,17).
What are the key properties of 1-(2-bromo-4-fluorophenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid?
1-(2-bromo-4-fluorophenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 366.21 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-fluorophenyl)sulfonyl-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63149304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).