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

C12H13BrFNO5S — CID 104937020

IUPAC1-(4-bromo-3-fluorophenyl)sulfonyl-4-methoxypyrrolidine-2-carboxylic acid
SMILESCOC1CC(C(=O)O)N(S(=O)(=O)c2ccc(Br)c(F)c2)C1
InChIInChI=1S/C12H13BrFNO5S/c1-20-7-4-11(12(16)17)15(6-7)21(18,19)8-2-3-9(13)10(14)5-8/h2-3,5,7,11H,4,6H2,1H3,(H,16,17)
InChIKeyXANOSQTZTAFXAB-UHFFFAOYSA-N
MW382.21 g/mol
LogP1.45
Rot. Bonds4

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

1-(4-bromo-3-fluorophenyl)sulfonyl-4-methoxypyrrolidine-2-carboxylic acid (PubChem CID 104937020) has the molecular formula C12H13BrFNO5S and a molecular weight of 382.21 g/mol. Its IUPAC name is 1-(4-bromo-3-fluorophenyl)sulfonyl-4-methoxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(4-bromo-3-fluorophenyl)sulfonyl-4-methoxypyrrolidine-2-carboxylic acid
PubChem CID104937020
Molecular FormulaC12H13BrFNO5S
Molecular Weight382.21 g/mol
Exact Mass380.97
IUPAC Name1-(4-bromo-3-fluorophenyl)sulfonyl-4-methoxypyrrolidine-2-carboxylic acid
SMILESCOC1CC(C(=O)O)N(S(=O)(=O)c2ccc(Br)c(F)c2)C1
InChIInChI=1S/C12H13BrFNO5S/c1-20-7-4-11(12(16)17)15(6-7)21(18,19)8-2-3-9(13)10(14)5-8/h2-3,5,7,11H,4,6H2,1H3,(H,16,17)
InChIKeyXANOSQTZTAFXAB-UHFFFAOYSA-N
XLogP1.45
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.21
LogP ≤ 51.45
H-Bond Donors ≤ 51
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
1-(tert-Butyl) 2-methyl (2S,4S)-4-(((4-bromophenyl)sulfonyl)oxy)pyrrolidine-1,2-dicarboxylate
CID 56590484
(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

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-fluorophenyl)sulfonyl-4-methoxypyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(4-bromo-3-fluorophenyl)sulfonyl-4-methoxypyrrolidine-2-carboxylic acid (CID 104937020) is 1-(4-bromo-3-fluorophenyl)sulfonyl-4-methoxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(4-bromo-3-fluorophenyl)sulfonyl-4-methoxypyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(4-bromo-3-fluorophenyl)sulfonyl-4-methoxypyrrolidine-2-carboxylic acid is COC1CC(C(=O)O)N(S(=O)(=O)c2ccc(Br)c(F)c2)C1.
What is the InChIKey of 1-(4-bromo-3-fluorophenyl)sulfonyl-4-methoxypyrrolidine-2-carboxylic acid?
The InChIKey is XANOSQTZTAFXAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFNO5S/c1-20-7-4-11(12(16)17)15(6-7)21(18,19)8-2-3-9(13)10(14)5-8/h2-3,5,7,11H,4,6H2,1H3,(H,16,17).
What are the key properties of 1-(4-bromo-3-fluorophenyl)sulfonyl-4-methoxypyrrolidine-2-carboxylic acid?
1-(4-bromo-3-fluorophenyl)sulfonyl-4-methoxypyrrolidine-2-carboxylic acid has a molecular weight of 382.21 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-fluorophenyl)sulfonyl-4-methoxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 104937020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).