1-(7-bromo-1-benzofuran-2-carbonyl)-3-methylpyrrolidine-2-carboxylic acid

C15H14BrNO4 — CID 102775821

IUPAC1-(7-bromo-1-benzofuran-2-carbonyl)-3-methylpyrrolidine-2-carboxylic acid
SMILESCC1CCN(C(=O)c2cc3cccc(Br)c3o2)C1C(=O)O
InChIInChI=1S/C15H14BrNO4/c1-8-5-6-17(12(8)15(19)20)14(18)11-7-9-3-2-4-10(16)13(9)21-11/h2-4,7-8,12H,5-6H2,1H3,(H,19,20)
InChIKeyZJJFFGNHRGUZPS-UHFFFAOYSA-N
MW352.18 g/mol
LogP3.13
Rot. Bonds2

About 1-(7-bromo-1-benzofuran-2-carbonyl)-3-methylpyrrolidine-2-carboxylic acid

1-(7-bromo-1-benzofuran-2-carbonyl)-3-methylpyrrolidine-2-carboxylic acid (PubChem CID 102775821) has the molecular formula C15H14BrNO4 and a molecular weight of 352.18 g/mol. Its IUPAC name is 1-(7-bromo-1-benzofuran-2-carbonyl)-3-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(7-bromo-1-benzofuran-2-carbonyl)-3-methylpyrrolidine-2-carboxylic acid
PubChem CID102775821
Molecular FormulaC15H14BrNO4
Molecular Weight352.18 g/mol
Exact Mass351.01
IUPAC Name1-(7-bromo-1-benzofuran-2-carbonyl)-3-methylpyrrolidine-2-carboxylic acid
SMILESCC1CCN(C(=O)c2cc3cccc(Br)c3o2)C1C(=O)O
InChIInChI=1S/C15H14BrNO4/c1-8-5-6-17(12(8)15(19)20)14(18)11-7-9-3-2-4-10(16)13(9)21-11/h2-4,7-8,12H,5-6H2,1H3,(H,19,20)
InChIKeyZJJFFGNHRGUZPS-UHFFFAOYSA-N
XLogP3.13
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.18
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(7-bromo-1-benzofuran-2-carbonyl)-3-methylpyrrolidine-2-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-(7-bromo-1-benzofuran-2-carbonyl)-3-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(7-bromo-1-benzofuran-2-carbonyl)-3-methylpyrrolidine-2-carboxylic acid (CID 102775821) is 1-(7-bromo-1-benzofuran-2-carbonyl)-3-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(7-bromo-1-benzofuran-2-carbonyl)-3-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(7-bromo-1-benzofuran-2-carbonyl)-3-methylpyrrolidine-2-carboxylic acid is CC1CCN(C(=O)c2cc3cccc(Br)c3o2)C1C(=O)O.
What is the InChIKey of 1-(7-bromo-1-benzofuran-2-carbonyl)-3-methylpyrrolidine-2-carboxylic acid?
The InChIKey is ZJJFFGNHRGUZPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrNO4/c1-8-5-6-17(12(8)15(19)20)14(18)11-7-9-3-2-4-10(16)13(9)21-11/h2-4,7-8,12H,5-6H2,1H3,(H,19,20).
What are the key properties of 1-(7-bromo-1-benzofuran-2-carbonyl)-3-methylpyrrolidine-2-carboxylic acid?
1-(7-bromo-1-benzofuran-2-carbonyl)-3-methylpyrrolidine-2-carboxylic acid has a molecular weight of 352.18 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bromo-1-benzofuran-2-carbonyl)-3-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 102775821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).