methyl 5-bromo-3-(4-chloro-2-oxopyrrolidin-1-yl)-2-fluorobenzoate

C12H10BrClFNO3 — CID 168687711

IUPACmethyl 5-bromo-3-(4-chloro-2-oxopyrrolidin-1-yl)-2-fluorobenzoate
SMILESCOC(=O)c1cc(Br)cc(N2CC(Cl)CC2=O)c1F
InChIInChI=1S/C12H10BrClFNO3/c1-19-12(18)8-2-6(13)3-9(11(8)15)16-5-7(14)4-10(16)17/h2-3,7H,4-5H2,1H3
InChIKeyNSSWVDNAQOTTHL-UHFFFAOYSA-N
MW350.57 g/mol
LogP2.72
Rot. Bonds2

About methyl 5-bromo-3-(4-chloro-2-oxopyrrolidin-1-yl)-2-fluorobenzoate

methyl 5-bromo-3-(4-chloro-2-oxopyrrolidin-1-yl)-2-fluorobenzoate (PubChem CID 168687711) has the molecular formula C12H10BrClFNO3 and a molecular weight of 350.57 g/mol. Its IUPAC name is methyl 5-bromo-3-(4-chloro-2-oxopyrrolidin-1-yl)-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 5-bromo-3-(4-chloro-2-oxopyrrolidin-1-yl)-2-fluorobenzoate
PubChem CID168687711
Molecular FormulaC12H10BrClFNO3
Molecular Weight350.57 g/mol
Exact Mass348.95
IUPAC Namemethyl 5-bromo-3-(4-chloro-2-oxopyrrolidin-1-yl)-2-fluorobenzoate
SMILESCOC(=O)c1cc(Br)cc(N2CC(Cl)CC2=O)c1F
InChIInChI=1S/C12H10BrClFNO3/c1-19-12(18)8-2-6(13)3-9(11(8)15)16-5-7(14)4-10(16)17/h2-3,7H,4-5H2,1H3
InChIKeyNSSWVDNAQOTTHL-UHFFFAOYSA-N
XLogP2.72
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.57
LogP ≤ 52.72
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)-5-bromo-4-fluorobenzoate
CID 168699417
methyl 2-(4-amino-2-oxopyrrolidin-1-yl)-4,5-difluorobenzoate
CID 168699418
methyl 2-bromo-4-(4-chloro-2-oxopyrrolidin-1-yl)benzoate
CID 168687685
methyl 2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-4,5-difluorobenzoate
CID 168504006
methyl 4-(4-chloro-2-oxopyrrolidin-1-yl)pyridine-3-carboxylate
CID 168687699
methyl 4-(4-chloro-2-oxopyrrolidin-1-yl)-3-methylbenzoate
CID 168688036
methyl 4-bromo-2-(2-oxo-4-sulfamoylpyrrolidin-1-yl)benzoate
CID 168717276
4-chloro-1-(3,5-dichloro-2,4-difluorophenyl)pyrrolidin-2-one
CID 168689041
1-(4-bromo-2-hydroxyphenyl)-4-chloropyrrolidin-2-one
CID 168689299
methyl 2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-4-bromobenzoate
CID 168656305
methyl 4-fluoro-2-(4-hydroxy-2-oxopyrrolidin-1-yl)benzoate
CID 168702189
methyl 5-(4-chloro-2-oxopyrrolidin-1-yl)-1-methylpyrazole-4-carboxylate
CID 168688443

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-3-(4-chloro-2-oxopyrrolidin-1-yl)-2-fluorobenzoate?
The IUPAC name of methyl 5-bromo-3-(4-chloro-2-oxopyrrolidin-1-yl)-2-fluorobenzoate (CID 168687711) is methyl 5-bromo-3-(4-chloro-2-oxopyrrolidin-1-yl)-2-fluorobenzoate.
What is the SMILES notation for methyl 5-bromo-3-(4-chloro-2-oxopyrrolidin-1-yl)-2-fluorobenzoate?
The canonical SMILES for methyl 5-bromo-3-(4-chloro-2-oxopyrrolidin-1-yl)-2-fluorobenzoate is COC(=O)c1cc(Br)cc(N2CC(Cl)CC2=O)c1F.
What is the InChIKey of methyl 5-bromo-3-(4-chloro-2-oxopyrrolidin-1-yl)-2-fluorobenzoate?
The InChIKey is NSSWVDNAQOTTHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrClFNO3/c1-19-12(18)8-2-6(13)3-9(11(8)15)16-5-7(14)4-10(16)17/h2-3,7H,4-5H2,1H3.
What are the key properties of methyl 5-bromo-3-(4-chloro-2-oxopyrrolidin-1-yl)-2-fluorobenzoate?
methyl 5-bromo-3-(4-chloro-2-oxopyrrolidin-1-yl)-2-fluorobenzoate has a molecular weight of 350.57 g/mol, XLogP of 2.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-3-(4-chloro-2-oxopyrrolidin-1-yl)-2-fluorobenzoate is sourced from PubChem (CID 168687711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).