1-[1-(3-bromo-4-fluorophenyl)ethyl]pyrrolidine-2-carboxylic acid

C13H15BrFNO2 — CID 65056516

IUPAC1-[1-(3-bromo-4-fluorophenyl)ethyl]pyrrolidine-2-carboxylic acid
SMILESCC(c1ccc(F)c(Br)c1)N1CCCC1C(=O)O
InChIInChI=1S/C13H15BrFNO2/c1-8(9-4-5-11(15)10(14)7-9)16-6-2-3-12(16)13(17)18/h4-5,7-8,12H,2-3,6H2,1H3,(H,17,18)
InChIKeyVPJJAYDRSPSOLL-UHFFFAOYSA-N
MW316.17 g/mol
LogP3.20
Rot. Bonds3

About 1-[1-(3-bromo-4-fluorophenyl)ethyl]pyrrolidine-2-carboxylic acid

1-[1-(3-bromo-4-fluorophenyl)ethyl]pyrrolidine-2-carboxylic acid (PubChem CID 65056516) has the molecular formula C13H15BrFNO2 and a molecular weight of 316.17 g/mol. Its IUPAC name is 1-[1-(3-bromo-4-fluorophenyl)ethyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[1-(3-bromo-4-fluorophenyl)ethyl]pyrrolidine-2-carboxylic acid
PubChem CID65056516
Molecular FormulaC13H15BrFNO2
Molecular Weight316.17 g/mol
Exact Mass315.03
IUPAC Name1-[1-(3-bromo-4-fluorophenyl)ethyl]pyrrolidine-2-carboxylic acid
SMILESCC(c1ccc(F)c(Br)c1)N1CCCC1C(=O)O
InChIInChI=1S/C13H15BrFNO2/c1-8(9-4-5-11(15)10(14)7-9)16-6-2-3-12(16)13(17)18/h4-5,7-8,12H,2-3,6H2,1H3,(H,17,18)
InChIKeyVPJJAYDRSPSOLL-UHFFFAOYSA-N
XLogP3.20
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.17
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-bromo-4-fluorophenyl)ethyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[1-(3-bromo-4-fluorophenyl)ethyl]pyrrolidine-2-carboxylic acid (CID 65056516) is 1-[1-(3-bromo-4-fluorophenyl)ethyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[1-(3-bromo-4-fluorophenyl)ethyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[1-(3-bromo-4-fluorophenyl)ethyl]pyrrolidine-2-carboxylic acid is CC(c1ccc(F)c(Br)c1)N1CCCC1C(=O)O.
What is the InChIKey of 1-[1-(3-bromo-4-fluorophenyl)ethyl]pyrrolidine-2-carboxylic acid?
The InChIKey is VPJJAYDRSPSOLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFNO2/c1-8(9-4-5-11(15)10(14)7-9)16-6-2-3-12(16)13(17)18/h4-5,7-8,12H,2-3,6H2,1H3,(H,17,18).
What are the key properties of 1-[1-(3-bromo-4-fluorophenyl)ethyl]pyrrolidine-2-carboxylic acid?
1-[1-(3-bromo-4-fluorophenyl)ethyl]pyrrolidine-2-carboxylic acid has a molecular weight of 316.17 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-bromo-4-fluorophenyl)ethyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 65056516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).