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

C11H10ClF2NO2 — CID 117408913

IUPAC5-(2-chloro-3,6-difluorophenyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CNC(c2c(F)ccc(F)c2Cl)C1
InChIInChI=1S/C11H10ClF2NO2/c12-10-7(14)2-1-6(13)9(10)8-3-5(4-15-8)11(16)17/h1-2,5,8,15H,3-4H2,(H,16,17)
InChIKeyMPOGEFAJITZFOE-UHFFFAOYSA-N
MW261.65 g/mol
LogP2.35
Rot. Bonds2

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

5-(2-chloro-3,6-difluorophenyl)pyrrolidine-3-carboxylic acid (PubChem CID 117408913) has the molecular formula C11H10ClF2NO2 and a molecular weight of 261.65 g/mol. Its IUPAC name is 5-(2-chloro-3,6-difluorophenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name5-(2-chloro-3,6-difluorophenyl)pyrrolidine-3-carboxylic acid
PubChem CID117408913
Molecular FormulaC11H10ClF2NO2
Molecular Weight261.65 g/mol
Exact Mass261.04
IUPAC Name5-(2-chloro-3,6-difluorophenyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CNC(c2c(F)ccc(F)c2Cl)C1
InChIInChI=1S/C11H10ClF2NO2/c12-10-7(14)2-1-6(13)9(10)8-3-5(4-15-8)11(16)17/h1-2,5,8,15H,3-4H2,(H,16,17)
InChIKeyMPOGEFAJITZFOE-UHFFFAOYSA-N
XLogP2.35
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.65
LogP ≤ 52.35
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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Frequently Asked Questions

What is the IUPAC name of 5-(2-chloro-3,6-difluorophenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 5-(2-chloro-3,6-difluorophenyl)pyrrolidine-3-carboxylic acid (CID 117408913) is 5-(2-chloro-3,6-difluorophenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 5-(2-chloro-3,6-difluorophenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 5-(2-chloro-3,6-difluorophenyl)pyrrolidine-3-carboxylic acid is O=C(O)C1CNC(c2c(F)ccc(F)c2Cl)C1.
What is the InChIKey of 5-(2-chloro-3,6-difluorophenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is MPOGEFAJITZFOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClF2NO2/c12-10-7(14)2-1-6(13)9(10)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-(2-chloro-3,6-difluorophenyl)pyrrolidine-3-carboxylic acid?
5-(2-chloro-3,6-difluorophenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 261.65 g/mol, XLogP of 2.35, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloro-3,6-difluorophenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 117408913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).