1-(3-bromo-4-cyano-2-fluorophenyl)-3-propylpyrrolidine-3-carboxylic acid

C15H16BrFN2O2 — CID 107532845

IUPAC1-(3-bromo-4-cyano-2-fluorophenyl)-3-propylpyrrolidine-3-carboxylic acid
SMILESCCCC1(C(=O)O)CCN(c2ccc(C#N)c(Br)c2F)C1
InChIInChI=1S/C15H16BrFN2O2/c1-2-5-15(14(20)21)6-7-19(9-15)11-4-3-10(8-18)12(16)13(11)17/h3-4H,2,5-7,9H2,1H3,(H,20,21)
InChIKeyBFTBUKHKWUHMFS-UHFFFAOYSA-N
MW355.21 g/mol
LogP3.54
Rot. Bonds4

About 1-(3-bromo-4-cyano-2-fluorophenyl)-3-propylpyrrolidine-3-carboxylic acid

1-(3-bromo-4-cyano-2-fluorophenyl)-3-propylpyrrolidine-3-carboxylic acid (PubChem CID 107532845) has the molecular formula C15H16BrFN2O2 and a molecular weight of 355.21 g/mol. Its IUPAC name is 1-(3-bromo-4-cyano-2-fluorophenyl)-3-propylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-bromo-4-cyano-2-fluorophenyl)-3-propylpyrrolidine-3-carboxylic acid
PubChem CID107532845
Molecular FormulaC15H16BrFN2O2
Molecular Weight355.21 g/mol
Exact Mass354.04
IUPAC Name1-(3-bromo-4-cyano-2-fluorophenyl)-3-propylpyrrolidine-3-carboxylic acid
SMILESCCCC1(C(=O)O)CCN(c2ccc(C#N)c(Br)c2F)C1
InChIInChI=1S/C15H16BrFN2O2/c1-2-5-15(14(20)21)6-7-19(9-15)11-4-3-10(8-18)12(16)13(11)17/h3-4H,2,5-7,9H2,1H3,(H,20,21)
InChIKeyBFTBUKHKWUHMFS-UHFFFAOYSA-N
XLogP3.54
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.21
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(3-bromo-4-cyano-2-fluorophenyl)-3-propylpyrrolidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-cyano-2-fluorophenyl)-3-propylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(3-bromo-4-cyano-2-fluorophenyl)-3-propylpyrrolidine-3-carboxylic acid (CID 107532845) is 1-(3-bromo-4-cyano-2-fluorophenyl)-3-propylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(3-bromo-4-cyano-2-fluorophenyl)-3-propylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(3-bromo-4-cyano-2-fluorophenyl)-3-propylpyrrolidine-3-carboxylic acid is CCCC1(C(=O)O)CCN(c2ccc(C#N)c(Br)c2F)C1.
What is the InChIKey of 1-(3-bromo-4-cyano-2-fluorophenyl)-3-propylpyrrolidine-3-carboxylic acid?
The InChIKey is BFTBUKHKWUHMFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrFN2O2/c1-2-5-15(14(20)21)6-7-19(9-15)11-4-3-10(8-18)12(16)13(11)17/h3-4H,2,5-7,9H2,1H3,(H,20,21).
What are the key properties of 1-(3-bromo-4-cyano-2-fluorophenyl)-3-propylpyrrolidine-3-carboxylic acid?
1-(3-bromo-4-cyano-2-fluorophenyl)-3-propylpyrrolidine-3-carboxylic acid has a molecular weight of 355.21 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-cyano-2-fluorophenyl)-3-propylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 107532845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).