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

C11H11FIN3O5S — CID 168675568

IUPACmethyl 3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-6-iodopyrazine-2-carboxylate
SMILESCOC(=O)c1nc(I)cnc1N1CC(CS(=O)(=O)F)CC1=O
InChIInChI=1S/C11H11FIN3O5S/c1-21-11(18)9-10(14-3-7(13)15-9)16-4-6(2-8(16)17)5-22(12,19)20/h3,6H,2,4-5H2,1H3
InChIKeyMZUYYCYLQVEKNU-UHFFFAOYSA-N
MW443.19 g/mol
LogP0.52
Rot. Bonds4

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

methyl 3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-6-iodopyrazine-2-carboxylate (PubChem CID 168675568) has the molecular formula C11H11FIN3O5S and a molecular weight of 443.19 g/mol. Its IUPAC name is methyl 3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-6-iodopyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-6-iodopyrazine-2-carboxylate
PubChem CID168675568
Molecular FormulaC11H11FIN3O5S
Molecular Weight443.19 g/mol
Exact Mass442.94
IUPAC Namemethyl 3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-6-iodopyrazine-2-carboxylate
SMILESCOC(=O)c1nc(I)cnc1N1CC(CS(=O)(=O)F)CC1=O
InChIInChI=1S/C11H11FIN3O5S/c1-21-11(18)9-10(14-3-7(13)15-9)16-4-6(2-8(16)17)5-22(12,19)20/h3,6H,2,4-5H2,1H3
InChIKeyMZUYYCYLQVEKNU-UHFFFAOYSA-N
XLogP0.52
TPSA106.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.19
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze methyl 3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-6-iodopyrazine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-6-iodopyrazine-2-carboxylate?
The IUPAC name of methyl 3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-6-iodopyrazine-2-carboxylate (CID 168675568) is methyl 3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-6-iodopyrazine-2-carboxylate.
What is the SMILES notation for methyl 3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-6-iodopyrazine-2-carboxylate?
The canonical SMILES for methyl 3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-6-iodopyrazine-2-carboxylate is COC(=O)c1nc(I)cnc1N1CC(CS(=O)(=O)F)CC1=O.
What is the InChIKey of methyl 3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-6-iodopyrazine-2-carboxylate?
The InChIKey is MZUYYCYLQVEKNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FIN3O5S/c1-21-11(18)9-10(14-3-7(13)15-9)16-4-6(2-8(16)17)5-22(12,19)20/h3,6H,2,4-5H2,1H3.
What are the key properties of methyl 3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-6-iodopyrazine-2-carboxylate?
methyl 3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-6-iodopyrazine-2-carboxylate has a molecular weight of 443.19 g/mol, XLogP of 0.52, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-6-iodopyrazine-2-carboxylate is sourced from PubChem (CID 168675568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).