methyl 2-bromo-5-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]pyridine-4-carboxylate

C12H12BrFN2O5S — CID 168675576

IUPACmethyl 2-bromo-5-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]pyridine-4-carboxylate
SMILESCOC(=O)c1cc(Br)ncc1N1CC(CS(=O)(=O)F)CC1=O
InChIInChI=1S/C12H12BrFN2O5S/c1-21-12(18)8-3-10(13)15-4-9(8)16-5-7(2-11(16)17)6-22(14,19)20/h3-4,7H,2,5-6H2,1H3
InChIKeyDMUINIOMXAVTMX-UHFFFAOYSA-N
MW395.21 g/mol
LogP1.28
Rot. Bonds4

About methyl 2-bromo-5-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]pyridine-4-carboxylate

methyl 2-bromo-5-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]pyridine-4-carboxylate (PubChem CID 168675576) has the molecular formula C12H12BrFN2O5S and a molecular weight of 395.21 g/mol. Its IUPAC name is methyl 2-bromo-5-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-bromo-5-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]pyridine-4-carboxylate
PubChem CID168675576
Molecular FormulaC12H12BrFN2O5S
Molecular Weight395.21 g/mol
Exact Mass393.96
IUPAC Namemethyl 2-bromo-5-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]pyridine-4-carboxylate
SMILESCOC(=O)c1cc(Br)ncc1N1CC(CS(=O)(=O)F)CC1=O
InChIInChI=1S/C12H12BrFN2O5S/c1-21-12(18)8-3-10(13)15-4-9(8)16-5-7(2-11(16)17)6-22(14,19)20/h3-4,7H,2,5-6H2,1H3
InChIKeyDMUINIOMXAVTMX-UHFFFAOYSA-N
XLogP1.28
TPSA93.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.21
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze methyl 2-bromo-5-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]pyridine-4-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

methyl 2-bromo-3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 168675587
methyl 5-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-2-bromopyridine-4-carboxylate
CID 168656337
methyl 3-amino-4-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 168675534
ethyl 3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]pyridine-4-carboxylate
CID 168675341
methyl 5-bromo-4-chloro-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoate
CID 168680997
[1-(2-bromo-6-methoxy-3-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675726
methyl 2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-4,5-difluorobenzoate
CID 168504006
[1-(6-methoxy-2-methyl-3-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676052
[1-(3,5-dibromo-2-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677358
[1-(4-amino-5-bromo-3-pyridinyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677750
[1-(4,5-dimethoxy-2-methylphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168675862
[1-(6-bromo-1,2,4-triazin-3-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677351

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-5-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]pyridine-4-carboxylate?
The IUPAC name of methyl 2-bromo-5-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]pyridine-4-carboxylate (CID 168675576) is methyl 2-bromo-5-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]pyridine-4-carboxylate.
What is the SMILES notation for methyl 2-bromo-5-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]pyridine-4-carboxylate?
The canonical SMILES for methyl 2-bromo-5-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]pyridine-4-carboxylate is COC(=O)c1cc(Br)ncc1N1CC(CS(=O)(=O)F)CC1=O.
What is the InChIKey of methyl 2-bromo-5-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]pyridine-4-carboxylate?
The InChIKey is DMUINIOMXAVTMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFN2O5S/c1-21-12(18)8-3-10(13)15-4-9(8)16-5-7(2-11(16)17)6-22(14,19)20/h3-4,7H,2,5-6H2,1H3.
What are the key properties of methyl 2-bromo-5-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]pyridine-4-carboxylate?
methyl 2-bromo-5-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]pyridine-4-carboxylate has a molecular weight of 395.21 g/mol, XLogP of 1.28, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-5-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]pyridine-4-carboxylate is sourced from PubChem (CID 168675576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).