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

C15H19BrFNO2 — CID 83079687

IUPAC1-[1-(3-bromo-4-fluorophenyl)ethyl]-2-ethylpyrrolidine-2-carboxylic acid
SMILESCCC1(C(=O)O)CCCN1C(C)c1ccc(F)c(Br)c1
InChIInChI=1S/C15H19BrFNO2/c1-3-15(14(19)20)7-4-8-18(15)10(2)11-5-6-13(17)12(16)9-11/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,19,20)
InChIKeyHXENMXQDPUHRQB-UHFFFAOYSA-N
MW344.22 g/mol
LogP3.98
Rot. Bonds4

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

1-[1-(3-bromo-4-fluorophenyl)ethyl]-2-ethylpyrrolidine-2-carboxylic acid (PubChem CID 83079687) has the molecular formula C15H19BrFNO2 and a molecular weight of 344.22 g/mol. Its IUPAC name is 1-[1-(3-bromo-4-fluorophenyl)ethyl]-2-ethylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[1-(3-bromo-4-fluorophenyl)ethyl]-2-ethylpyrrolidine-2-carboxylic acid
PubChem CID83079687
Molecular FormulaC15H19BrFNO2
Molecular Weight344.22 g/mol
Exact Mass343.06
IUPAC Name1-[1-(3-bromo-4-fluorophenyl)ethyl]-2-ethylpyrrolidine-2-carboxylic acid
SMILESCCC1(C(=O)O)CCCN1C(C)c1ccc(F)c(Br)c1
InChIInChI=1S/C15H19BrFNO2/c1-3-15(14(19)20)7-4-8-18(15)10(2)11-5-6-13(17)12(16)9-11/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,19,20)
InChIKeyHXENMXQDPUHRQB-UHFFFAOYSA-N
XLogP3.98
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.22
LogP ≤ 53.98
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]-2-ethylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[1-(3-bromo-4-fluorophenyl)ethyl]-2-ethylpyrrolidine-2-carboxylic acid (CID 83079687) is 1-[1-(3-bromo-4-fluorophenyl)ethyl]-2-ethylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[1-(3-bromo-4-fluorophenyl)ethyl]-2-ethylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[1-(3-bromo-4-fluorophenyl)ethyl]-2-ethylpyrrolidine-2-carboxylic acid is CCC1(C(=O)O)CCCN1C(C)c1ccc(F)c(Br)c1.
What is the InChIKey of 1-[1-(3-bromo-4-fluorophenyl)ethyl]-2-ethylpyrrolidine-2-carboxylic acid?
The InChIKey is HXENMXQDPUHRQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrFNO2/c1-3-15(14(19)20)7-4-8-18(15)10(2)11-5-6-13(17)12(16)9-11/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,19,20).
What are the key properties of 1-[1-(3-bromo-4-fluorophenyl)ethyl]-2-ethylpyrrolidine-2-carboxylic acid?
1-[1-(3-bromo-4-fluorophenyl)ethyl]-2-ethylpyrrolidine-2-carboxylic acid has a molecular weight of 344.22 g/mol, XLogP of 3.98, 4 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]-2-ethylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 83079687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).