methyl 2-bromo-3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]benzoate

C13H13BrFNO5S — CID 168675587

IUPACmethyl 2-bromo-3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1cccc(N2CC(CS(=O)(=O)F)CC2=O)c1Br
InChIInChI=1S/C13H13BrFNO5S/c1-21-13(18)9-3-2-4-10(12(9)14)16-6-8(5-11(16)17)7-22(15,19)20/h2-4,8H,5-7H2,1H3
InChIKeyMINVJMHDUJLGDA-UHFFFAOYSA-N
MW394.22 g/mol
LogP1.89
Rot. Bonds4

About methyl 2-bromo-3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]benzoate

methyl 2-bromo-3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]benzoate (PubChem CID 168675587) has the molecular formula C13H13BrFNO5S and a molecular weight of 394.22 g/mol. Its IUPAC name is methyl 2-bromo-3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-bromo-3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]benzoate
PubChem CID168675587
Molecular FormulaC13H13BrFNO5S
Molecular Weight394.22 g/mol
Exact Mass392.97
IUPAC Namemethyl 2-bromo-3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]benzoate
SMILESCOC(=O)c1cccc(N2CC(CS(=O)(=O)F)CC2=O)c1Br
InChIInChI=1S/C13H13BrFNO5S/c1-21-13(18)9-3-2-4-10(12(9)14)16-6-8(5-11(16)17)7-22(15,19)20/h2-4,8H,5-7H2,1H3
InChIKeyMINVJMHDUJLGDA-UHFFFAOYSA-N
XLogP1.89
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.22
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-bromo-5-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]pyridine-4-carboxylate
CID 168675576
[1-(2-bromo-3-cyanophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677282
methyl 3-amino-4-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 168675534
[1-(2-bromo-3,4-difluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676722
[1-(2-bromo-6-methoxy-3-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675726
methyl 2-amino-3-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate
CID 168670048
[1-(2-fluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677261
[1-[2-(2-hydroxyethyl)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677418
[1-(2-tert-butylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675118
methyl 5-bromo-4-chloro-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoate
CID 168680997
[1-(6-methoxy-2-methyl-3-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676052
methyl 3-[4-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]phenyl]propanoate
CID 168675500

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]benzoate?
The IUPAC name of methyl 2-bromo-3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]benzoate (CID 168675587) is methyl 2-bromo-3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for methyl 2-bromo-3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]benzoate?
The canonical SMILES for methyl 2-bromo-3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]benzoate is COC(=O)c1cccc(N2CC(CS(=O)(=O)F)CC2=O)c1Br.
What is the InChIKey of methyl 2-bromo-3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]benzoate?
The InChIKey is MINVJMHDUJLGDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFNO5S/c1-21-13(18)9-3-2-4-10(12(9)14)16-6-8(5-11(16)17)7-22(15,19)20/h2-4,8H,5-7H2,1H3.
What are the key properties of methyl 2-bromo-3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]benzoate?
methyl 2-bromo-3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]benzoate has a molecular weight of 394.22 g/mol, XLogP of 1.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 168675587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).