methyl 1-(2-bromo-3-fluorophenyl)-5-oxopyrrolidine-3-carboxylate

C12H11BrFNO3 — CID 168695276

IUPACmethyl 1-(2-bromo-3-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(c2cccc(F)c2Br)C1
InChIInChI=1S/C12H11BrFNO3/c1-18-12(17)7-5-10(16)15(6-7)9-4-2-3-8(14)11(9)13/h2-4,7H,5-6H2,1H3
InChIKeyMGVTYRLTZVGATQ-UHFFFAOYSA-N
MW316.13 g/mol
LogP2.11
Rot. Bonds2

About methyl 1-(2-bromo-3-fluorophenyl)-5-oxopyrrolidine-3-carboxylate

methyl 1-(2-bromo-3-fluorophenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 168695276) has the molecular formula C12H11BrFNO3 and a molecular weight of 316.13 g/mol. Its IUPAC name is methyl 1-(2-bromo-3-fluorophenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-bromo-3-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID168695276
Molecular FormulaC12H11BrFNO3
Molecular Weight316.13 g/mol
Exact Mass314.99
IUPAC Namemethyl 1-(2-bromo-3-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1CC(=O)N(c2cccc(F)c2Br)C1
InChIInChI=1S/C12H11BrFNO3/c1-18-12(17)7-5-10(16)15(6-7)9-4-2-3-8(14)11(9)13/h2-4,7H,5-6H2,1H3
InChIKeyMGVTYRLTZVGATQ-UHFFFAOYSA-N
XLogP2.11
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.13
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (3S)-1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075738
methyl 1-(3-fluoro-2-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693626
methyl 1-(2-fluoro-6-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694512
methyl 1-(2-iodophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694888
methyl 1-(2-fluoro-6-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693531
1-(2-bromo-3-fluorophenyl)-4-chloropyrrolidin-2-one
CID 168689808
methyl 1-(4-bromo-2-chloro-5-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694430
methyl 5-oxo-1-(2-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxylate
CID 50879609
methyl (3S)-5-oxo-1-(2-piperidin-1-ylphenyl)pyrrolidine-3-carboxylate
CID 94077585
methyl 1-(2-chloro-3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693481
methyl 1-(4,5-difluoro-2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693402
4-amino-1-(2-bromo-3-fluorophenyl)pyrrolidin-2-one
CID 168701150

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-bromo-3-fluorophenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-(2-bromo-3-fluorophenyl)-5-oxopyrrolidine-3-carboxylate (CID 168695276) is methyl 1-(2-bromo-3-fluorophenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-(2-bromo-3-fluorophenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-(2-bromo-3-fluorophenyl)-5-oxopyrrolidine-3-carboxylate is COC(=O)C1CC(=O)N(c2cccc(F)c2Br)C1.
What is the InChIKey of methyl 1-(2-bromo-3-fluorophenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is MGVTYRLTZVGATQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrFNO3/c1-18-12(17)7-5-10(16)15(6-7)9-4-2-3-8(14)11(9)13/h2-4,7H,5-6H2,1H3.
What are the key properties of methyl 1-(2-bromo-3-fluorophenyl)-5-oxopyrrolidine-3-carboxylate?
methyl 1-(2-bromo-3-fluorophenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 316.13 g/mol, XLogP of 2.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-bromo-3-fluorophenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 168695276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).