3-(5-bromo-2-fluorophenyl)-3-methyl-5-oxopyrrolidine-2-carboxylic acid

C12H11BrFNO3 — CID 105360066

IUPAC3-(5-bromo-2-fluorophenyl)-3-methyl-5-oxopyrrolidine-2-carboxylic acid
SMILESCC1(c2cc(Br)ccc2F)CC(=O)NC1C(=O)O
InChIInChI=1S/C12H11BrFNO3/c1-12(5-9(16)15-10(12)11(17)18)7-4-6(13)2-3-8(7)14/h2-4,10H,5H2,1H3,(H,15,16)(H,17,18)
InChIKeyHUQQUUPDLPHHOA-UHFFFAOYSA-N
MW316.13 g/mol
LogP1.82
Rot. Bonds2

About 3-(5-bromo-2-fluorophenyl)-3-methyl-5-oxopyrrolidine-2-carboxylic acid

3-(5-bromo-2-fluorophenyl)-3-methyl-5-oxopyrrolidine-2-carboxylic acid (PubChem CID 105360066) has the molecular formula C12H11BrFNO3 and a molecular weight of 316.13 g/mol. Its IUPAC name is 3-(5-bromo-2-fluorophenyl)-3-methyl-5-oxopyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name3-(5-bromo-2-fluorophenyl)-3-methyl-5-oxopyrrolidine-2-carboxylic acid
PubChem CID105360066
Molecular FormulaC12H11BrFNO3
Molecular Weight316.13 g/mol
Exact Mass314.99
IUPAC Name3-(5-bromo-2-fluorophenyl)-3-methyl-5-oxopyrrolidine-2-carboxylic acid
SMILESCC1(c2cc(Br)ccc2F)CC(=O)NC1C(=O)O
InChIInChI=1S/C12H11BrFNO3/c1-12(5-9(16)15-10(12)11(17)18)7-4-6(13)2-3-8(7)14/h2-4,10H,5H2,1H3,(H,15,16)(H,17,18)
InChIKeyHUQQUUPDLPHHOA-UHFFFAOYSA-N
XLogP1.82
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.13
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2,5-difluorophenyl)-4,5-dimethylpyrrolidin-2-one
CID 66107191
3-methyl-5-oxo-3-pyridin-2-ylpyrrolidine-2-carboxylic acid
CID 105359777
3-(3,4-dimethoxyphenyl)-3-methyl-5-oxopyrrolidine-2-carboxylic acid
CID 105359949
4-(4-bromo-2-chlorophenyl)-4,5-dimethylpyrrolidin-2-one
CID 82781522
4-bromo-2-(3-chloro-1-methylcyclopentyl)-1-fluorobenzene
CID 116540408
cis-(1R,2S)-2-(2,5-difluorophenyl)-2-methylcyclopropane-1-carboxylic acid
CID 94256560
ethyl 6-bromo-5'-oxospiro[1,2-dihydroindene-3,3'-pyrrolidine]-2'-carboxylate
CID 105360270
1-(5-bromo-2-fluorophenyl)-2-(hydroxymethyl)cyclopropane-1-carboxylic acid
CID 142766516
3-[3-(5-bromo-2-fluorophenyl)oxetan-3-yl]-2-methylpropanoic acid
CID 116872169
(4S)-2-(4-bromo-2-fluorophenyl)-2-methyl-1,3-thiazolidine-4-carboxylic acid
CID 107774044
(2S,5R)-2-benzyl-5-(5-bromo-2-fluorophenyl)-5-methylmorpholin-3-one
CID 66931472
3-(5-bromo-2-fluorophenyl)azetidin-3-ol
CID 79742267

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-fluorophenyl)-3-methyl-5-oxopyrrolidine-2-carboxylic acid?
The IUPAC name of 3-(5-bromo-2-fluorophenyl)-3-methyl-5-oxopyrrolidine-2-carboxylic acid (CID 105360066) is 3-(5-bromo-2-fluorophenyl)-3-methyl-5-oxopyrrolidine-2-carboxylic acid.
What is the SMILES notation for 3-(5-bromo-2-fluorophenyl)-3-methyl-5-oxopyrrolidine-2-carboxylic acid?
The canonical SMILES for 3-(5-bromo-2-fluorophenyl)-3-methyl-5-oxopyrrolidine-2-carboxylic acid is CC1(c2cc(Br)ccc2F)CC(=O)NC1C(=O)O.
What is the InChIKey of 3-(5-bromo-2-fluorophenyl)-3-methyl-5-oxopyrrolidine-2-carboxylic acid?
The InChIKey is HUQQUUPDLPHHOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrFNO3/c1-12(5-9(16)15-10(12)11(17)18)7-4-6(13)2-3-8(7)14/h2-4,10H,5H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 3-(5-bromo-2-fluorophenyl)-3-methyl-5-oxopyrrolidine-2-carboxylic acid?
3-(5-bromo-2-fluorophenyl)-3-methyl-5-oxopyrrolidine-2-carboxylic acid has a molecular weight of 316.13 g/mol, XLogP of 1.82, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-fluorophenyl)-3-methyl-5-oxopyrrolidine-2-carboxylic acid is sourced from PubChem (CID 105360066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).