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

C11H10BrF2NO2 — CID 117491075

IUPAC5-(3-bromo-2,6-difluorophenyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CNC(c2c(F)ccc(Br)c2F)C1
InChIInChI=1S/C11H10BrF2NO2/c12-6-1-2-7(13)9(10(6)14)8-3-5(4-15-8)11(16)17/h1-2,5,8,15H,3-4H2,(H,16,17)
InChIKeyWLXMTPMLGRSHBK-UHFFFAOYSA-N
MW306.11 g/mol
LogP2.46
Rot. Bonds2

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

5-(3-bromo-2,6-difluorophenyl)pyrrolidine-3-carboxylic acid (PubChem CID 117491075) has the molecular formula C11H10BrF2NO2 and a molecular weight of 306.11 g/mol. Its IUPAC name is 5-(3-bromo-2,6-difluorophenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name5-(3-bromo-2,6-difluorophenyl)pyrrolidine-3-carboxylic acid
PubChem CID117491075
Molecular FormulaC11H10BrF2NO2
Molecular Weight306.11 g/mol
Exact Mass304.99
IUPAC Name5-(3-bromo-2,6-difluorophenyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CNC(c2c(F)ccc(Br)c2F)C1
InChIInChI=1S/C11H10BrF2NO2/c12-6-1-2-7(13)9(10(6)14)8-3-5(4-15-8)11(16)17/h1-2,5,8,15H,3-4H2,(H,16,17)
InChIKeyWLXMTPMLGRSHBK-UHFFFAOYSA-N
XLogP2.46
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.11
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 5-(3-bromo-2,6-difluorophenyl)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

Related Compounds

5-(2,6-difluorophenyl)pyrrolidine-3-carboxylic acid
CID 117326291
5-(2-chloro-3,6-difluorophenyl)pyrrolidine-3-carboxylic acid
CID 117408913
5-(4-bromo-3-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 117464706
5-[2,6-difluoro-3-(methoxymethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 117430658
5-(4-carboxy-2,3,5,6-tetrafluorophenyl)pyrrolidine-3-carboxylic acid
CID 117492218
5-(6-bromo-2,3-dihydroxyphenyl)pyrrolidine-3-carboxylic acid
CID 117486094
4-(3-bromo-2,6-difluorophenyl)pyrrolidine-2-carboxylic acid
CID 138680510
5-(4-bromo-2-chloro-3,5,6-trifluorophenyl)pyrrolidine-3-carboxylic acid
CID 117117086
5-(6-fluoro-2-methoxy-3-methylphenyl)pyrrolidine-3-carboxylic acid
CID 117385648
5-(6-fluoro-1-benzofuran-7-yl)pyrrolidine-3-carboxylic acid
CID 117375436
5-(3-bromo-2,5-difluorophenyl)pyrrolidine-3-carboxylic acid
CID 117491074
5-(7-fluoro-3,4-dihydro-2H-chromen-8-yl)pyrrolidine-3-carboxylic acid
CID 117416809

Frequently Asked Questions

What is the IUPAC name of 5-(3-bromo-2,6-difluorophenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 5-(3-bromo-2,6-difluorophenyl)pyrrolidine-3-carboxylic acid (CID 117491075) is 5-(3-bromo-2,6-difluorophenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 5-(3-bromo-2,6-difluorophenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 5-(3-bromo-2,6-difluorophenyl)pyrrolidine-3-carboxylic acid is O=C(O)C1CNC(c2c(F)ccc(Br)c2F)C1.
What is the InChIKey of 5-(3-bromo-2,6-difluorophenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is WLXMTPMLGRSHBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrF2NO2/c12-6-1-2-7(13)9(10(6)14)8-3-5(4-15-8)11(16)17/h1-2,5,8,15H,3-4H2,(H,16,17).
What are the key properties of 5-(3-bromo-2,6-difluorophenyl)pyrrolidine-3-carboxylic acid?
5-(3-bromo-2,6-difluorophenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 306.11 g/mol, XLogP of 2.46, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromo-2,6-difluorophenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 117491075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).