methyl 6-bromo-3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]pyrazine-2-carboxylate

C11H11BrFN3O5S — CID 168675566

IUPACmethyl 6-bromo-3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]pyrazine-2-carboxylate
SMILESCOC(=O)c1nc(Br)cnc1N1CC(CS(=O)(=O)F)CC1=O
InChIInChI=1S/C11H11BrFN3O5S/c1-21-11(18)9-10(14-3-7(12)15-9)16-4-6(2-8(16)17)5-22(13,19)20/h3,6H,2,4-5H2,1H3
InChIKeySARPZTRRHOFYEC-UHFFFAOYSA-N
MW396.19 g/mol
LogP0.68
Rot. Bonds4

About methyl 6-bromo-3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]pyrazine-2-carboxylate

methyl 6-bromo-3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]pyrazine-2-carboxylate (PubChem CID 168675566) has the molecular formula C11H11BrFN3O5S and a molecular weight of 396.19 g/mol. Its IUPAC name is methyl 6-bromo-3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-bromo-3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]pyrazine-2-carboxylate
PubChem CID168675566
Molecular FormulaC11H11BrFN3O5S
Molecular Weight396.19 g/mol
Exact Mass394.96
IUPAC Namemethyl 6-bromo-3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]pyrazine-2-carboxylate
SMILESCOC(=O)c1nc(Br)cnc1N1CC(CS(=O)(=O)F)CC1=O
InChIInChI=1S/C11H11BrFN3O5S/c1-21-11(18)9-10(14-3-7(12)15-9)16-4-6(2-8(16)17)5-22(13,19)20/h3,6H,2,4-5H2,1H3
InChIKeySARPZTRRHOFYEC-UHFFFAOYSA-N
XLogP0.68
TPSA106.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.19
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 6-bromo-3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]pyrazine-2-carboxylate?
The IUPAC name of methyl 6-bromo-3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]pyrazine-2-carboxylate (CID 168675566) is methyl 6-bromo-3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 6-bromo-3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]pyrazine-2-carboxylate?
The canonical SMILES for methyl 6-bromo-3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]pyrazine-2-carboxylate is COC(=O)c1nc(Br)cnc1N1CC(CS(=O)(=O)F)CC1=O.
What is the InChIKey of methyl 6-bromo-3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]pyrazine-2-carboxylate?
The InChIKey is SARPZTRRHOFYEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrFN3O5S/c1-21-11(18)9-10(14-3-7(12)15-9)16-4-6(2-8(16)17)5-22(13,19)20/h3,6H,2,4-5H2,1H3.
What are the key properties of methyl 6-bromo-3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]pyrazine-2-carboxylate?
methyl 6-bromo-3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]pyrazine-2-carboxylate has a molecular weight of 396.19 g/mol, XLogP of 0.68, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-bromo-3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]pyrazine-2-carboxylate is sourced from PubChem (CID 168675566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).