5-(3-bromo-2-hydroxy-4,5-dimethylphenyl)pyrrolidine-3-carboxylic acid

C13H16BrNO3 — CID 117499268

IUPAC5-(3-bromo-2-hydroxy-4,5-dimethylphenyl)pyrrolidine-3-carboxylic acid
SMILESCc1cc(C2CC(C(=O)O)CN2)c(O)c(Br)c1C
InChIInChI=1S/C13H16BrNO3/c1-6-3-9(12(16)11(14)7(6)2)10-4-8(5-15-10)13(17)18/h3,8,10,15-16H,4-5H2,1-2H3,(H,17,18)
InChIKeyBYAMDYMXZOWEQL-UHFFFAOYSA-N
MW314.18 g/mol
LogP2.51
Rot. Bonds2

About 5-(3-bromo-2-hydroxy-4,5-dimethylphenyl)pyrrolidine-3-carboxylic acid

5-(3-bromo-2-hydroxy-4,5-dimethylphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 117499268) has the molecular formula C13H16BrNO3 and a molecular weight of 314.18 g/mol. Its IUPAC name is 5-(3-bromo-2-hydroxy-4,5-dimethylphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name5-(3-bromo-2-hydroxy-4,5-dimethylphenyl)pyrrolidine-3-carboxylic acid
PubChem CID117499268
Molecular FormulaC13H16BrNO3
Molecular Weight314.18 g/mol
Exact Mass313.03
IUPAC Name5-(3-bromo-2-hydroxy-4,5-dimethylphenyl)pyrrolidine-3-carboxylic acid
SMILESCc1cc(C2CC(C(=O)O)CN2)c(O)c(Br)c1C
InChIInChI=1S/C13H16BrNO3/c1-6-3-9(12(16)11(14)7(6)2)10-4-8(5-15-10)13(17)18/h3,8,10,15-16H,4-5H2,1-2H3,(H,17,18)
InChIKeyBYAMDYMXZOWEQL-UHFFFAOYSA-N
XLogP2.51
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-(3-bromo-2-hydroxy-4,5-dimethylphenyl)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-(3-bromo-2-hydroxy-4,5-dimethylphenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 5-(3-bromo-2-hydroxy-4,5-dimethylphenyl)pyrrolidine-3-carboxylic acid (CID 117499268) is 5-(3-bromo-2-hydroxy-4,5-dimethylphenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 5-(3-bromo-2-hydroxy-4,5-dimethylphenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 5-(3-bromo-2-hydroxy-4,5-dimethylphenyl)pyrrolidine-3-carboxylic acid is Cc1cc(C2CC(C(=O)O)CN2)c(O)c(Br)c1C.
What is the InChIKey of 5-(3-bromo-2-hydroxy-4,5-dimethylphenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is BYAMDYMXZOWEQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3/c1-6-3-9(12(16)11(14)7(6)2)10-4-8(5-15-10)13(17)18/h3,8,10,15-16H,4-5H2,1-2H3,(H,17,18).
What are the key properties of 5-(3-bromo-2-hydroxy-4,5-dimethylphenyl)pyrrolidine-3-carboxylic acid?
5-(3-bromo-2-hydroxy-4,5-dimethylphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 314.18 g/mol, XLogP of 2.51, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromo-2-hydroxy-4,5-dimethylphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 117499268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).