methyl 2-(4-amino-2-oxopyrrolidin-1-yl)-5-bromo-4-fluorobenzoate

C12H12BrFN2O3 — CID 168699417

IUPACmethyl 2-(4-amino-2-oxopyrrolidin-1-yl)-5-bromo-4-fluorobenzoate
SMILESCOC(=O)c1cc(Br)c(F)cc1N1CC(N)CC1=O
InChIInChI=1S/C12H12BrFN2O3/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
InChIKeySHEGQEJBVAFVNK-UHFFFAOYSA-N
MW331.14 g/mol
LogP1.44
Rot. Bonds2

About methyl 2-(4-amino-2-oxopyrrolidin-1-yl)-5-bromo-4-fluorobenzoate

methyl 2-(4-amino-2-oxopyrrolidin-1-yl)-5-bromo-4-fluorobenzoate (PubChem CID 168699417) has the molecular formula C12H12BrFN2O3 and a molecular weight of 331.14 g/mol. Its IUPAC name is methyl 2-(4-amino-2-oxopyrrolidin-1-yl)-5-bromo-4-fluorobenzoate.

Molecular Properties

Compound Namemethyl 2-(4-amino-2-oxopyrrolidin-1-yl)-5-bromo-4-fluorobenzoate
PubChem CID168699417
Molecular FormulaC12H12BrFN2O3
Molecular Weight331.14 g/mol
Exact Mass330.00
IUPAC Namemethyl 2-(4-amino-2-oxopyrrolidin-1-yl)-5-bromo-4-fluorobenzoate
SMILESCOC(=O)c1cc(Br)c(F)cc1N1CC(N)CC1=O
InChIInChI=1S/C12H12BrFN2O3/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
InChIKeySHEGQEJBVAFVNK-UHFFFAOYSA-N
XLogP1.44
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.14
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(4-amino-2-oxopyrrolidin-1-yl)-4,5-difluorobenzoate
CID 168699418
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 5-bromo-3-(4-chloro-2-oxopyrrolidin-1-yl)-2-fluorobenzoate
CID 168687711
methyl 1-(4-bromo-2-chloro-5-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694430
methyl 5-bromo-4-chloro-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoate
CID 168680997
methyl 3-(4-amino-2-oxopyrrolidin-1-yl)-5-methylthiophene-2-carboxylate
CID 168699910
methyl 1-(2,4-difluoro-5-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693295
5-(4-amino-2-oxopyrrolidin-1-yl)-2,4-difluorobenzoic acid
CID 168700498
1-(4-bromo-2,5-difluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 168697577
methyl 4-bromo-2-(2-oxo-4-sulfamoylpyrrolidin-1-yl)benzoate
CID 168717276
methyl 4-fluoro-2-(4-hydroxy-2-oxopyrrolidin-1-yl)benzoate
CID 168702189

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-amino-2-oxopyrrolidin-1-yl)-5-bromo-4-fluorobenzoate?
The IUPAC name of methyl 2-(4-amino-2-oxopyrrolidin-1-yl)-5-bromo-4-fluorobenzoate (CID 168699417) is methyl 2-(4-amino-2-oxopyrrolidin-1-yl)-5-bromo-4-fluorobenzoate.
What is the SMILES notation for methyl 2-(4-amino-2-oxopyrrolidin-1-yl)-5-bromo-4-fluorobenzoate?
The canonical SMILES for methyl 2-(4-amino-2-oxopyrrolidin-1-yl)-5-bromo-4-fluorobenzoate is COC(=O)c1cc(Br)c(F)cc1N1CC(N)CC1=O.
What is the InChIKey of methyl 2-(4-amino-2-oxopyrrolidin-1-yl)-5-bromo-4-fluorobenzoate?
The InChIKey is SHEGQEJBVAFVNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFN2O3/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)-5-bromo-4-fluorobenzoate?
methyl 2-(4-amino-2-oxopyrrolidin-1-yl)-5-bromo-4-fluorobenzoate has a molecular weight of 331.14 g/mol, XLogP of 1.44, 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)-5-bromo-4-fluorobenzoate is sourced from PubChem (CID 168699417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).