5-(6-bromo-2,3-dihydroxyphenyl)pyrrolidine-3-carboxylic acid

C11H12BrNO4 — CID 117486094

IUPAC5-(6-bromo-2,3-dihydroxyphenyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CNC(c2c(Br)ccc(O)c2O)C1
InChIInChI=1S/C11H12BrNO4/c12-6-1-2-8(14)10(15)9(6)7-3-5(4-13-7)11(16)17/h1-2,5,7,13-15H,3-4H2,(H,16,17)
InChIKeyJKALDGCNRZVVLY-UHFFFAOYSA-N
MW302.12 g/mol
LogP1.60
Rot. Bonds2

About 5-(6-bromo-2,3-dihydroxyphenyl)pyrrolidine-3-carboxylic acid

5-(6-bromo-2,3-dihydroxyphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 117486094) has the molecular formula C11H12BrNO4 and a molecular weight of 302.12 g/mol. Its IUPAC name is 5-(6-bromo-2,3-dihydroxyphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name5-(6-bromo-2,3-dihydroxyphenyl)pyrrolidine-3-carboxylic acid
PubChem CID117486094
Molecular FormulaC11H12BrNO4
Molecular Weight302.12 g/mol
Exact Mass300.99
IUPAC Name5-(6-bromo-2,3-dihydroxyphenyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CNC(c2c(Br)ccc(O)c2O)C1
InChIInChI=1S/C11H12BrNO4/c12-6-1-2-8(14)10(15)9(6)7-3-5(4-13-7)11(16)17/h1-2,5,7,13-15H,3-4H2,(H,16,17)
InChIKeyJKALDGCNRZVVLY-UHFFFAOYSA-N
XLogP1.60
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.12
LogP ≤ 51.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Analyze 5-(6-bromo-2,3-dihydroxyphenyl)pyrrolidine-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 5-(6-bromo-2,3-dihydroxyphenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 5-(6-bromo-2,3-dihydroxyphenyl)pyrrolidine-3-carboxylic acid (CID 117486094) is 5-(6-bromo-2,3-dihydroxyphenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 5-(6-bromo-2,3-dihydroxyphenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 5-(6-bromo-2,3-dihydroxyphenyl)pyrrolidine-3-carboxylic acid is O=C(O)C1CNC(c2c(Br)ccc(O)c2O)C1.
What is the InChIKey of 5-(6-bromo-2,3-dihydroxyphenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is JKALDGCNRZVVLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO4/c12-6-1-2-8(14)10(15)9(6)7-3-5(4-13-7)11(16)17/h1-2,5,7,13-15H,3-4H2,(H,16,17).
What are the key properties of 5-(6-bromo-2,3-dihydroxyphenyl)pyrrolidine-3-carboxylic acid?
5-(6-bromo-2,3-dihydroxyphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 302.12 g/mol, XLogP of 1.60, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-bromo-2,3-dihydroxyphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 117486094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).