2-[(4-bromo-2-fluorobenzoyl)-cyclopropylamino]propanoic acid

C13H13BrFNO3 — CID 119203138

IUPAC2-[(4-bromo-2-fluorobenzoyl)-cyclopropylamino]propanoic acid
SMILESCC(C(=O)O)N(C(=O)c1ccc(Br)cc1F)C1CC1
InChIInChI=1S/C13H13BrFNO3/c1-7(13(18)19)16(9-3-4-9)12(17)10-5-2-8(14)6-11(10)15/h2,5-7,9H,3-4H2,1H3,(H,18,19)
InChIKeyLUJPJHQPMVQQOT-UHFFFAOYSA-N
MW330.15 g/mol
LogP2.67
Rot. Bonds4

About 2-[(4-bromo-2-fluorobenzoyl)-cyclopropylamino]propanoic acid

2-[(4-bromo-2-fluorobenzoyl)-cyclopropylamino]propanoic acid (PubChem CID 119203138) has the molecular formula C13H13BrFNO3 and a molecular weight of 330.15 g/mol. Its IUPAC name is 2-[(4-bromo-2-fluorobenzoyl)-cyclopropylamino]propanoic acid.

Molecular Properties

Compound Name2-[(4-bromo-2-fluorobenzoyl)-cyclopropylamino]propanoic acid
PubChem CID119203138
Molecular FormulaC13H13BrFNO3
Molecular Weight330.15 g/mol
Exact Mass329.01
IUPAC Name2-[(4-bromo-2-fluorobenzoyl)-cyclopropylamino]propanoic acid
SMILESCC(C(=O)O)N(C(=O)c1ccc(Br)cc1F)C1CC1
InChIInChI=1S/C13H13BrFNO3/c1-7(13(18)19)16(9-3-4-9)12(17)10-5-2-8(14)6-11(10)15/h2,5-7,9H,3-4H2,1H3,(H,18,19)
InChIKeyLUJPJHQPMVQQOT-UHFFFAOYSA-N
XLogP2.67
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.15
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[(4-bromo-2-fluorobenzoyl)-cyclopropylamino]propanoic 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 2-[(4-bromo-2-fluorobenzoyl)-cyclopropylamino]propanoic acid?
The IUPAC name of 2-[(4-bromo-2-fluorobenzoyl)-cyclopropylamino]propanoic acid (CID 119203138) is 2-[(4-bromo-2-fluorobenzoyl)-cyclopropylamino]propanoic acid.
What is the SMILES notation for 2-[(4-bromo-2-fluorobenzoyl)-cyclopropylamino]propanoic acid?
The canonical SMILES for 2-[(4-bromo-2-fluorobenzoyl)-cyclopropylamino]propanoic acid is CC(C(=O)O)N(C(=O)c1ccc(Br)cc1F)C1CC1.
What is the InChIKey of 2-[(4-bromo-2-fluorobenzoyl)-cyclopropylamino]propanoic acid?
The InChIKey is LUJPJHQPMVQQOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrFNO3/c1-7(13(18)19)16(9-3-4-9)12(17)10-5-2-8(14)6-11(10)15/h2,5-7,9H,3-4H2,1H3,(H,18,19).
What are the key properties of 2-[(4-bromo-2-fluorobenzoyl)-cyclopropylamino]propanoic acid?
2-[(4-bromo-2-fluorobenzoyl)-cyclopropylamino]propanoic acid has a molecular weight of 330.15 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2-fluorobenzoyl)-cyclopropylamino]propanoic acid is sourced from PubChem (CID 119203138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).