methyl 2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-4,5-difluorobenzoate

C13H12BrF2NO3 — CID 168504006

IUPACmethyl 2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-4,5-difluorobenzoate
SMILESCOC(=O)c1cc(F)c(F)cc1N1CC(CBr)CC1=O
InChIInChI=1S/C13H12BrF2NO3/c1-20-13(19)8-3-9(15)10(16)4-11(8)17-6-7(5-14)2-12(17)18/h3-4,7H,2,5-6H2,1H3
InChIKeyNZVYPGAQTIMMAQ-UHFFFAOYSA-N
MW348.14 g/mol
LogP2.50
Rot. Bonds3

About methyl 2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-4,5-difluorobenzoate

methyl 2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-4,5-difluorobenzoate (PubChem CID 168504006) has the molecular formula C13H12BrF2NO3 and a molecular weight of 348.14 g/mol. Its IUPAC name is methyl 2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-4,5-difluorobenzoate.

Molecular Properties

Compound Namemethyl 2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-4,5-difluorobenzoate
PubChem CID168504006
Molecular FormulaC13H12BrF2NO3
Molecular Weight348.14 g/mol
Exact Mass347.00
IUPAC Namemethyl 2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-4,5-difluorobenzoate
SMILESCOC(=O)c1cc(F)c(F)cc1N1CC(CBr)CC1=O
InChIInChI=1S/C13H12BrF2NO3/c1-20-13(19)8-3-9(15)10(16)4-11(8)17-6-7(5-14)2-12(17)18/h3-4,7H,2,5-6H2,1H3
InChIKeyNZVYPGAQTIMMAQ-UHFFFAOYSA-N
XLogP2.50
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.14
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(4-amino-2-oxopyrrolidin-1-yl)-4,5-difluorobenzoate
CID 168699418
methyl 4-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-3-fluorobenzoate
CID 168504022
methyl 4-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]pyridine-3-carboxylate
CID 168504056
methyl 2-(4-amino-2-oxopyrrolidin-1-yl)-5-bromo-4-fluorobenzoate
CID 168699417
methyl 2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-4-chlorobenzoate
CID 168659485
methyl 5-chloro-2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 168507331
methyl 4-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]thiophene-2-carboxylate
CID 168504073
methyl 2-fluoro-4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate
CID 168670042
methyl 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-4-bromobenzoate
CID 168656305
methyl 5-bromo-3-(4-chloro-2-oxopyrrolidin-1-yl)-2-fluorobenzoate
CID 168687711
4,5-difluoro-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]benzoic acid
CID 168682235
methyl 2-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-5-fluorobenzoate
CID 168666680

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-4,5-difluorobenzoate?
The IUPAC name of methyl 2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-4,5-difluorobenzoate (CID 168504006) is methyl 2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-4,5-difluorobenzoate.
What is the SMILES notation for methyl 2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-4,5-difluorobenzoate?
The canonical SMILES for methyl 2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-4,5-difluorobenzoate is COC(=O)c1cc(F)c(F)cc1N1CC(CBr)CC1=O.
What is the InChIKey of methyl 2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-4,5-difluorobenzoate?
The InChIKey is NZVYPGAQTIMMAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrF2NO3/c1-20-13(19)8-3-9(15)10(16)4-11(8)17-6-7(5-14)2-12(17)18/h3-4,7H,2,5-6H2,1H3.
What are the key properties of methyl 2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-4,5-difluorobenzoate?
methyl 2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-4,5-difluorobenzoate has a molecular weight of 348.14 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-4,5-difluorobenzoate is sourced from PubChem (CID 168504006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).