5-(2-chloro-3-fluoro-6-methoxy-5-methylphenyl)pyrrolidine-3-carboxylic acid

C13H15ClFNO3 — CID 117464368

IUPAC5-(2-chloro-3-fluoro-6-methoxy-5-methylphenyl)pyrrolidine-3-carboxylic acid
SMILESCOc1c(C)cc(F)c(Cl)c1C1CC(C(=O)O)CN1
InChIInChI=1S/C13H15ClFNO3/c1-6-3-8(15)11(14)10(12(6)19-2)9-4-7(5-16-9)13(17)18/h3,7,9,16H,4-5H2,1-2H3,(H,17,18)
InChIKeyHGGVZLKLBXFKNU-UHFFFAOYSA-N
MW287.72 g/mol
LogP2.53
Rot. Bonds3

About 5-(2-chloro-3-fluoro-6-methoxy-5-methylphenyl)pyrrolidine-3-carboxylic acid

5-(2-chloro-3-fluoro-6-methoxy-5-methylphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 117464368) has the molecular formula C13H15ClFNO3 and a molecular weight of 287.72 g/mol. Its IUPAC name is 5-(2-chloro-3-fluoro-6-methoxy-5-methylphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name5-(2-chloro-3-fluoro-6-methoxy-5-methylphenyl)pyrrolidine-3-carboxylic acid
PubChem CID117464368
Molecular FormulaC13H15ClFNO3
Molecular Weight287.72 g/mol
Exact Mass287.07
IUPAC Name5-(2-chloro-3-fluoro-6-methoxy-5-methylphenyl)pyrrolidine-3-carboxylic acid
SMILESCOc1c(C)cc(F)c(Cl)c1C1CC(C(=O)O)CN1
InChIInChI=1S/C13H15ClFNO3/c1-6-3-8(15)11(14)10(12(6)19-2)9-4-7(5-16-9)13(17)18/h3,7,9,16H,4-5H2,1-2H3,(H,17,18)
InChIKeyHGGVZLKLBXFKNU-UHFFFAOYSA-N
XLogP2.53
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.72
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-(3-chloro-2,5-difluoro-6-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 117471128
5-(6-fluoro-2-methoxy-3-methylphenyl)pyrrolidine-3-carboxylic acid
CID 117385648
5-(3-chloro-2-methoxy-4,6-dimethylphenyl)pyrrolidine-3-carboxylic acid
CID 117456035
5-(2,3,5-trifluoro-6-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 117439774
5-(2-methoxy-3,6-dimethylphenyl)pyrrolidine-3-carboxylic acid
CID 117376089
5-(5-chloro-2-methoxy-3,4,6-trimethylphenyl)pyrrolidine-3-carboxylic acid
CID 117117034
5-(2-chloro-3,6-difluorophenyl)pyrrolidine-3-carboxylic acid
CID 117408913
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-(3-methoxy-1,4-dimethyl-5,6,7,8-tetrahydronaphthalen-2-yl)pyrrolidine-3-carboxylic acid
CID 117488531
5-(2-ethyl-5-fluoro-3-methoxy-4-methylphenyl)pyrrolidine-3-carboxylic acid
CID 117451423
5-(4-fluoro-2-hydroxy-3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 117390681

Frequently Asked Questions

What is the IUPAC name of 5-(2-chloro-3-fluoro-6-methoxy-5-methylphenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 5-(2-chloro-3-fluoro-6-methoxy-5-methylphenyl)pyrrolidine-3-carboxylic acid (CID 117464368) is 5-(2-chloro-3-fluoro-6-methoxy-5-methylphenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 5-(2-chloro-3-fluoro-6-methoxy-5-methylphenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 5-(2-chloro-3-fluoro-6-methoxy-5-methylphenyl)pyrrolidine-3-carboxylic acid is COc1c(C)cc(F)c(Cl)c1C1CC(C(=O)O)CN1.
What is the InChIKey of 5-(2-chloro-3-fluoro-6-methoxy-5-methylphenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is HGGVZLKLBXFKNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFNO3/c1-6-3-8(15)11(14)10(12(6)19-2)9-4-7(5-16-9)13(17)18/h3,7,9,16H,4-5H2,1-2H3,(H,17,18).
What are the key properties of 5-(2-chloro-3-fluoro-6-methoxy-5-methylphenyl)pyrrolidine-3-carboxylic acid?
5-(2-chloro-3-fluoro-6-methoxy-5-methylphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 287.72 g/mol, XLogP of 2.53, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloro-3-fluoro-6-methoxy-5-methylphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 117464368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).