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

C11H10BrF2NO2 — CID 117491074

IUPAC5-(3-bromo-2,5-difluorophenyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CNC(c2cc(F)cc(Br)c2F)C1
InChIInChI=1S/C11H10BrF2NO2/c12-8-3-6(13)2-7(10(8)14)9-1-5(4-15-9)11(16)17/h2-3,5,9,15H,1,4H2,(H,16,17)
InChIKeyYDKYTJVWNYZDDL-UHFFFAOYSA-N
MW306.11 g/mol
LogP2.46
Rot. Bonds2

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

5-(3-bromo-2,5-difluorophenyl)pyrrolidine-3-carboxylic acid (PubChem CID 117491074) has the molecular formula C11H10BrF2NO2 and a molecular weight of 306.11 g/mol. Its IUPAC name is 5-(3-bromo-2,5-difluorophenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name5-(3-bromo-2,5-difluorophenyl)pyrrolidine-3-carboxylic acid
PubChem CID117491074
Molecular FormulaC11H10BrF2NO2
Molecular Weight306.11 g/mol
Exact Mass304.99
IUPAC Name5-(3-bromo-2,5-difluorophenyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CNC(c2cc(F)cc(Br)c2F)C1
InChIInChI=1S/C11H10BrF2NO2/c12-8-3-6(13)2-7(10(8)14)9-1-5(4-15-9)11(16)17/h2-3,5,9,15H,1,4H2,(H,16,17)
InChIKeyYDKYTJVWNYZDDL-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'}

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Related Compounds

5-(3-chloro-5-fluoro-2-methylphenyl)pyrrolidine-3-carboxylic acid
CID 117397530
5-(5-chloro-2,3-difluoro-4-hydroxyphenyl)pyrrolidine-3-carboxylic acid
CID 117445079
5-(4-carboxy-2,3,5,6-tetrafluorophenyl)pyrrolidine-3-carboxylic acid
CID 117492218
5-(4-bromo-3-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 117464706
5-(3-bromo-2,6-difluorophenyl)pyrrolidine-3-carboxylic acid
CID 117491075
5-(5-fluoro-3-methoxy-2-propan-2-ylphenyl)pyrrolidine-3-carboxylic acid
CID 117451422
5-(5-bromo-2-methylphenyl)pyrrolidine-3-carboxylic acid
CID 117457023
5-(4-bromo-2-chloro-3,5,6-trifluorophenyl)pyrrolidine-3-carboxylic acid
CID 117117086
5-[2,3-difluoro-5-(methoxymethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 117430653
5-(2-bromo-5-methoxy-4-methylphenyl)pyrrolidine-3-carboxylic acid
CID 117499266
5-(3-bromo-2-hydroxy-4,5-dimethylphenyl)pyrrolidine-3-carboxylic acid
CID 117499268
5-[2-(dimethylamino)-4,5-difluorophenyl]pyrrolidine-3-carboxylic acid
CID 117117053

Frequently Asked Questions

What is the IUPAC name of 5-(3-bromo-2,5-difluorophenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 5-(3-bromo-2,5-difluorophenyl)pyrrolidine-3-carboxylic acid (CID 117491074) is 5-(3-bromo-2,5-difluorophenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 5-(3-bromo-2,5-difluorophenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 5-(3-bromo-2,5-difluorophenyl)pyrrolidine-3-carboxylic acid is O=C(O)C1CNC(c2cc(F)cc(Br)c2F)C1.
What is the InChIKey of 5-(3-bromo-2,5-difluorophenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is YDKYTJVWNYZDDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrF2NO2/c12-8-3-6(13)2-7(10(8)14)9-1-5(4-15-9)11(16)17/h2-3,5,9,15H,1,4H2,(H,16,17).
What are the key properties of 5-(3-bromo-2,5-difluorophenyl)pyrrolidine-3-carboxylic acid?
5-(3-bromo-2,5-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-2,5-difluorophenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 117491074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).