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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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).