methyl 1-(2-bromo-4,6-difluorophenyl)sulfonylpyrrolidine-2-carboxylate

C12H12BrF2NO4S — CID 43409886

IUPACmethyl 1-(2-bromo-4,6-difluorophenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1S(=O)(=O)c1c(F)cc(F)cc1Br
InChIInChI=1S/C12H12BrF2NO4S/c1-20-12(17)10-3-2-4-16(10)21(18,19)11-8(13)5-7(14)6-9(11)15/h5-6,10H,2-4H2,1H3
InChIKeySTOCALCERKELFX-UHFFFAOYSA-N
MW384.20 g/mol
LogP2.05
Rot. Bonds3

About methyl 1-(2-bromo-4,6-difluorophenyl)sulfonylpyrrolidine-2-carboxylate

methyl 1-(2-bromo-4,6-difluorophenyl)sulfonylpyrrolidine-2-carboxylate (PubChem CID 43409886) has the molecular formula C12H12BrF2NO4S and a molecular weight of 384.20 g/mol. Its IUPAC name is methyl 1-(2-bromo-4,6-difluorophenyl)sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-bromo-4,6-difluorophenyl)sulfonylpyrrolidine-2-carboxylate
PubChem CID43409886
Molecular FormulaC12H12BrF2NO4S
Molecular Weight384.20 g/mol
Exact Mass382.96
IUPAC Namemethyl 1-(2-bromo-4,6-difluorophenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1S(=O)(=O)c1c(F)cc(F)cc1Br
InChIInChI=1S/C12H12BrF2NO4S/c1-20-12(17)10-3-2-4-16(10)21(18,19)11-8(13)5-7(14)6-9(11)15/h5-6,10H,2-4H2,1H3
InChIKeySTOCALCERKELFX-UHFFFAOYSA-N
XLogP2.05
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.20
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-(3,5-difluorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 43409906
1-(2-bromo-4,6-difluorophenyl)sulfonyl-2-methylpiperidine
CID 54917710
methyl (2S)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylate;hydrofluoride
CID 144826687
methyl 1-(3-fluorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 43409871
1-(2-bromo-4,6-difluorophenyl)sulfonylpiperidine-2-carbaldehyde
CID 63846387
1-(2,4,6-trifluorophenyl)sulfonylpiperidine-2-carboxylic acid
CID 60971816
methyl 1-(2,4-dibromophenyl)sulfonylpiperidine-2-carboxylate
CID 61216236
[1-(2-bromo-4,6-difluorophenyl)sulfonyl-3-methylpyrrolidin-2-yl]methanol
CID 102786095
methyl 1-(4-amino-2-bromophenyl)sulfonylpyrrolidine-2-carboxylate
CID 43473909
methyl (2R)-1-(2-bromo-4-methylphenyl)sulfonylpiperidine-2-carboxylate
CID 79836482
methyl (2S)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine-2-carboxylate
CID 51666760
4-(2-bromo-4,6-difluorophenyl)sulfonylmorpholine-3-carboxamide
CID 83098970

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-bromo-4,6-difluorophenyl)sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-(2-bromo-4,6-difluorophenyl)sulfonylpyrrolidine-2-carboxylate (CID 43409886) is methyl 1-(2-bromo-4,6-difluorophenyl)sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-(2-bromo-4,6-difluorophenyl)sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-(2-bromo-4,6-difluorophenyl)sulfonylpyrrolidine-2-carboxylate is COC(=O)C1CCCN1S(=O)(=O)c1c(F)cc(F)cc1Br.
What is the InChIKey of methyl 1-(2-bromo-4,6-difluorophenyl)sulfonylpyrrolidine-2-carboxylate?
The InChIKey is STOCALCERKELFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF2NO4S/c1-20-12(17)10-3-2-4-16(10)21(18,19)11-8(13)5-7(14)6-9(11)15/h5-6,10H,2-4H2,1H3.
What are the key properties of methyl 1-(2-bromo-4,6-difluorophenyl)sulfonylpyrrolidine-2-carboxylate?
methyl 1-(2-bromo-4,6-difluorophenyl)sulfonylpyrrolidine-2-carboxylate has a molecular weight of 384.20 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-bromo-4,6-difluorophenyl)sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 43409886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).