methyl 2-(4-amino-2-oxopyrrolidin-1-yl)-4,5-difluorobenzoate

C12H12F2N2O3 — CID 168699418

IUPACmethyl 2-(4-amino-2-oxopyrrolidin-1-yl)-4,5-difluorobenzoate
SMILESCOC(=O)c1cc(F)c(F)cc1N1CC(N)CC1=O
InChIInChI=1S/C12H12F2N2O3/c1-19-12(18)7-3-8(13)9(14)4-10(7)16-5-6(15)2-11(16)17/h3-4,6H,2,5,15H2,1H3
InChIKeyQLYRAEIUNJVDPR-UHFFFAOYSA-N
MW270.24 g/mol
LogP0.82
Rot. Bonds2

About methyl 2-(4-amino-2-oxopyrrolidin-1-yl)-4,5-difluorobenzoate

methyl 2-(4-amino-2-oxopyrrolidin-1-yl)-4,5-difluorobenzoate (PubChem CID 168699418) has the molecular formula C12H12F2N2O3 and a molecular weight of 270.24 g/mol. Its IUPAC name is methyl 2-(4-amino-2-oxopyrrolidin-1-yl)-4,5-difluorobenzoate.

Molecular Properties

Compound Namemethyl 2-(4-amino-2-oxopyrrolidin-1-yl)-4,5-difluorobenzoate
PubChem CID168699418
Molecular FormulaC12H12F2N2O3
Molecular Weight270.24 g/mol
Exact Mass270.08
IUPAC Namemethyl 2-(4-amino-2-oxopyrrolidin-1-yl)-4,5-difluorobenzoate
SMILESCOC(=O)c1cc(F)c(F)cc1N1CC(N)CC1=O
InChIInChI=1S/C12H12F2N2O3/c1-19-12(18)7-3-8(13)9(14)4-10(7)16-5-6(15)2-11(16)17/h3-4,6H,2,5,15H2,1H3
InChIKeyQLYRAEIUNJVDPR-UHFFFAOYSA-N
XLogP0.82
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.24
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-(4-amino-2-oxopyrrolidin-1-yl)-4,5-difluorobenzoate 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-(4-amino-2-oxopyrrolidin-1-yl)-5-bromo-4-fluorobenzoate
CID 168699417
methyl 2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-4,5-difluorobenzoate
CID 168504006
3-(4-amino-2-oxopyrrolidin-1-yl)-4-methoxycarbonylbenzoic acid
CID 168699449
methyl 3-(4-amino-2-oxopyrrolidin-1-yl)-5-methylthiophene-2-carboxylate
CID 168699910
methyl 5-bromo-3-(4-chloro-2-oxopyrrolidin-1-yl)-2-fluorobenzoate
CID 168687711
5-(4-amino-2-oxopyrrolidin-1-yl)-2,4-difluorobenzoic acid
CID 168700498
methyl 4-fluoro-2-(4-hydroxy-2-oxopyrrolidin-1-yl)benzoate
CID 168702189
methyl 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-chlorobenzoate
CID 168659485
methyl 4-(4-amino-2-oxopyrrolidin-1-yl)-3-cyanobenzoate
CID 168699432
methyl 1-(2,4-difluoro-5-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693295
methyl 2-fluoro-4-methyl-5-(2-oxo-4-sulfamoylpyrrolidin-1-yl)benzoate
CID 168717592
methyl 2-(4-ethenyl-2-oxopyrrolidin-1-yl)-4-fluorobenzoate
CID 168684357

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-amino-2-oxopyrrolidin-1-yl)-4,5-difluorobenzoate?
The IUPAC name of methyl 2-(4-amino-2-oxopyrrolidin-1-yl)-4,5-difluorobenzoate (CID 168699418) is methyl 2-(4-amino-2-oxopyrrolidin-1-yl)-4,5-difluorobenzoate.
What is the SMILES notation for methyl 2-(4-amino-2-oxopyrrolidin-1-yl)-4,5-difluorobenzoate?
The canonical SMILES for methyl 2-(4-amino-2-oxopyrrolidin-1-yl)-4,5-difluorobenzoate is COC(=O)c1cc(F)c(F)cc1N1CC(N)CC1=O.
What is the InChIKey of methyl 2-(4-amino-2-oxopyrrolidin-1-yl)-4,5-difluorobenzoate?
The InChIKey is QLYRAEIUNJVDPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N2O3/c1-19-12(18)7-3-8(13)9(14)4-10(7)16-5-6(15)2-11(16)17/h3-4,6H,2,5,15H2,1H3.
What are the key properties of methyl 2-(4-amino-2-oxopyrrolidin-1-yl)-4,5-difluorobenzoate?
methyl 2-(4-amino-2-oxopyrrolidin-1-yl)-4,5-difluorobenzoate has a molecular weight of 270.24 g/mol, XLogP of 0.82, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-amino-2-oxopyrrolidin-1-yl)-4,5-difluorobenzoate is sourced from PubChem (CID 168699418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).