5-[(4-bromo-2-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid

C12H13BrFNO2 — CID 112574962

IUPAC5-[(4-bromo-2-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCC(Cc2ccc(Br)cc2F)N1
InChIInChI=1S/C12H13BrFNO2/c13-8-2-1-7(10(14)6-8)5-9-3-4-11(15-9)12(16)17/h1-2,6,9,11,15H,3-5H2,(H,16,17)
InChIKeyALXSUFOTTNPHJN-UHFFFAOYSA-N
MW302.14 g/mol
LogP2.34
Rot. Bonds3

About 5-[(4-bromo-2-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid

5-[(4-bromo-2-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid (PubChem CID 112574962) has the molecular formula C12H13BrFNO2 and a molecular weight of 302.14 g/mol. Its IUPAC name is 5-[(4-bromo-2-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name5-[(4-bromo-2-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid
PubChem CID112574962
Molecular FormulaC12H13BrFNO2
Molecular Weight302.14 g/mol
Exact Mass301.01
IUPAC Name5-[(4-bromo-2-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCC(Cc2ccc(Br)cc2F)N1
InChIInChI=1S/C12H13BrFNO2/c13-8-2-1-7(10(14)6-8)5-9-3-4-11(15-9)12(16)17/h1-2,6,9,11,15H,3-5H2,(H,16,17)
InChIKeyALXSUFOTTNPHJN-UHFFFAOYSA-N
XLogP2.34
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.14
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromo-2-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 5-[(4-bromo-2-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid (CID 112574962) is 5-[(4-bromo-2-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 5-[(4-bromo-2-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 5-[(4-bromo-2-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid is O=C(O)C1CCC(Cc2ccc(Br)cc2F)N1.
What is the InChIKey of 5-[(4-bromo-2-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is ALXSUFOTTNPHJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFNO2/c13-8-2-1-7(10(14)6-8)5-9-3-4-11(15-9)12(16)17/h1-2,6,9,11,15H,3-5H2,(H,16,17).
What are the key properties of 5-[(4-bromo-2-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid?
5-[(4-bromo-2-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 302.14 g/mol, XLogP of 2.34, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromo-2-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 112574962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).