3-(4-bromo-3-fluorophenyl)pyrrolidine-2-carboxylic acid

C11H11BrFNO2 — CID 81441424

IUPAC3-(4-bromo-3-fluorophenyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1NCCC1c1ccc(Br)c(F)c1
InChIInChI=1S/C11H11BrFNO2/c12-8-2-1-6(5-9(8)13)7-3-4-14-10(7)11(15)16/h1-2,5,7,10,14H,3-4H2,(H,15,16)
InChIKeyIBHXKBOKWLJQAH-UHFFFAOYSA-N
MW288.12 g/mol
LogP2.12
Rot. Bonds2

About 3-(4-bromo-3-fluorophenyl)pyrrolidine-2-carboxylic acid

3-(4-bromo-3-fluorophenyl)pyrrolidine-2-carboxylic acid (PubChem CID 81441424) has the molecular formula C11H11BrFNO2 and a molecular weight of 288.12 g/mol. Its IUPAC name is 3-(4-bromo-3-fluorophenyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name3-(4-bromo-3-fluorophenyl)pyrrolidine-2-carboxylic acid
PubChem CID81441424
Molecular FormulaC11H11BrFNO2
Molecular Weight288.12 g/mol
Exact Mass287.00
IUPAC Name3-(4-bromo-3-fluorophenyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1NCCC1c1ccc(Br)c(F)c1
InChIInChI=1S/C11H11BrFNO2/c12-8-2-1-6(5-9(8)13)7-3-4-14-10(7)11(15)16/h1-2,5,7,10,14H,3-4H2,(H,15,16)
InChIKeyIBHXKBOKWLJQAH-UHFFFAOYSA-N
XLogP2.12
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.12
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3-fluorophenyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 3-(4-bromo-3-fluorophenyl)pyrrolidine-2-carboxylic acid (CID 81441424) is 3-(4-bromo-3-fluorophenyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 3-(4-bromo-3-fluorophenyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 3-(4-bromo-3-fluorophenyl)pyrrolidine-2-carboxylic acid is O=C(O)C1NCCC1c1ccc(Br)c(F)c1.
What is the InChIKey of 3-(4-bromo-3-fluorophenyl)pyrrolidine-2-carboxylic acid?
The InChIKey is IBHXKBOKWLJQAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrFNO2/c12-8-2-1-6(5-9(8)13)7-3-4-14-10(7)11(15)16/h1-2,5,7,10,14H,3-4H2,(H,15,16).
What are the key properties of 3-(4-bromo-3-fluorophenyl)pyrrolidine-2-carboxylic acid?
3-(4-bromo-3-fluorophenyl)pyrrolidine-2-carboxylic acid has a molecular weight of 288.12 g/mol, XLogP of 2.12, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3-fluorophenyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 81441424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).