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

C12H12ClF2NO3 — CID 117471128

IUPAC5-(3-chloro-2,5-difluoro-6-methoxyphenyl)pyrrolidine-3-carboxylic acid
SMILESCOc1c(F)cc(Cl)c(F)c1C1CC(C(=O)O)CN1
InChIInChI=1S/C12H12ClF2NO3/c1-19-11-7(14)3-6(13)10(15)9(11)8-2-5(4-16-8)12(17)18/h3,5,8,16H,2,4H2,1H3,(H,17,18)
InChIKeyPTXJEQYWHWBDDL-UHFFFAOYSA-N
MW291.68 g/mol
LogP2.36
Rot. Bonds3

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

5-(3-chloro-2,5-difluoro-6-methoxyphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 117471128) has the molecular formula C12H12ClF2NO3 and a molecular weight of 291.68 g/mol. Its IUPAC name is 5-(3-chloro-2,5-difluoro-6-methoxyphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name5-(3-chloro-2,5-difluoro-6-methoxyphenyl)pyrrolidine-3-carboxylic acid
PubChem CID117471128
Molecular FormulaC12H12ClF2NO3
Molecular Weight291.68 g/mol
Exact Mass291.05
IUPAC Name5-(3-chloro-2,5-difluoro-6-methoxyphenyl)pyrrolidine-3-carboxylic acid
SMILESCOc1c(F)cc(Cl)c(F)c1C1CC(C(=O)O)CN1
InChIInChI=1S/C12H12ClF2NO3/c1-19-11-7(14)3-6(13)10(15)9(11)8-2-5(4-16-8)12(17)18/h3,5,8,16H,2,4H2,1H3,(H,17,18)
InChIKeyPTXJEQYWHWBDDL-UHFFFAOYSA-N
XLogP2.36
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.68
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-(3-chloro-2,5-difluoro-6-methoxyphenyl)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-(2,3,5-trifluoro-6-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 117439774
5-(2-chloro-3-fluoro-6-methoxy-5-methylphenyl)pyrrolidine-3-carboxylic acid
CID 117464368
5-(3-chloro-2-methoxy-4,6-dimethylphenyl)pyrrolidine-3-carboxylic acid
CID 117456035
5-(6-fluoro-2-methoxy-3-methylphenyl)pyrrolidine-3-carboxylic acid
CID 117385648
5-(5-fluoro-3,4-dimethoxy-2-methylphenyl)pyrrolidine-3-carboxylic acid
CID 117455307
5-(5-fluoro-3-hydroxy-4-methoxy-2-methylphenyl)pyrrolidine-3-carboxylic acid
CID 117426174
5-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)pyrrolidine-3-carboxylic acid
CID 117117034
5-(2-methoxy-3,6-dimethylphenyl)pyrrolidine-3-carboxylic acid
CID 117376089
5-(7-chloro-6-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidine-3-carboxylic acid
CID 117485840
5-(7-chloro-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidine-3-carboxylic acid
CID 117498894
5-(2-chloro-3,6-difluorophenyl)pyrrolidine-3-carboxylic acid
CID 117408913
5-(2-ethyl-5-fluoro-3-methoxy-4-methylphenyl)pyrrolidine-3-carboxylic acid
CID 117451423

Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-2,5-difluoro-6-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 5-(3-chloro-2,5-difluoro-6-methoxyphenyl)pyrrolidine-3-carboxylic acid (CID 117471128) is 5-(3-chloro-2,5-difluoro-6-methoxyphenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 5-(3-chloro-2,5-difluoro-6-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 5-(3-chloro-2,5-difluoro-6-methoxyphenyl)pyrrolidine-3-carboxylic acid is COc1c(F)cc(Cl)c(F)c1C1CC(C(=O)O)CN1.
What is the InChIKey of 5-(3-chloro-2,5-difluoro-6-methoxyphenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is PTXJEQYWHWBDDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF2NO3/c1-19-11-7(14)3-6(13)10(15)9(11)8-2-5(4-16-8)12(17)18/h3,5,8,16H,2,4H2,1H3,(H,17,18).
What are the key properties of 5-(3-chloro-2,5-difluoro-6-methoxyphenyl)pyrrolidine-3-carboxylic acid?
5-(3-chloro-2,5-difluoro-6-methoxyphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 291.68 g/mol, XLogP of 2.36, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-2,5-difluoro-6-methoxyphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 117471128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).