5-(5-fluoro-3-hydroxy-4-methoxy-2-methylphenyl)pyrrolidine-3-carboxylic acid

C13H16FNO4 — CID 117426174

IUPAC5-(5-fluoro-3-hydroxy-4-methoxy-2-methylphenyl)pyrrolidine-3-carboxylic acid
SMILESCOc1c(F)cc(C2CC(C(=O)O)CN2)c(C)c1O
InChIInChI=1S/C13H16FNO4/c1-6-8(4-9(14)12(19-2)11(6)16)10-3-7(5-15-10)13(17)18/h4,7,10,15-16H,3,5H2,1-2H3,(H,17,18)
InChIKeyDHYPUFYSHBLKHY-UHFFFAOYSA-N
MW269.27 g/mol
LogP1.58
Rot. Bonds3

About 5-(5-fluoro-3-hydroxy-4-methoxy-2-methylphenyl)pyrrolidine-3-carboxylic acid

5-(5-fluoro-3-hydroxy-4-methoxy-2-methylphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 117426174) has the molecular formula C13H16FNO4 and a molecular weight of 269.27 g/mol. Its IUPAC name is 5-(5-fluoro-3-hydroxy-4-methoxy-2-methylphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name5-(5-fluoro-3-hydroxy-4-methoxy-2-methylphenyl)pyrrolidine-3-carboxylic acid
PubChem CID117426174
Molecular FormulaC13H16FNO4
Molecular Weight269.27 g/mol
Exact Mass269.11
IUPAC Name5-(5-fluoro-3-hydroxy-4-methoxy-2-methylphenyl)pyrrolidine-3-carboxylic acid
SMILESCOc1c(F)cc(C2CC(C(=O)O)CN2)c(C)c1O
InChIInChI=1S/C13H16FNO4/c1-6-8(4-9(14)12(19-2)11(6)16)10-3-7(5-15-10)13(17)18/h4,7,10,15-16H,3,5H2,1-2H3,(H,17,18)
InChIKeyDHYPUFYSHBLKHY-UHFFFAOYSA-N
XLogP1.58
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.27
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-(5-fluoro-3,4-dimethoxy-2-methylphenyl)pyrrolidine-3-carboxylic acid
CID 117455307
5-(4-fluoro-2-hydroxy-3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 117390681
5-(2-ethyl-5-fluoro-3-methoxy-4-methylphenyl)pyrrolidine-3-carboxylic acid
CID 117451423
5-(2,3,5-trifluoro-6-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 117439774
5-(3-chloro-2,5-difluoro-6-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 117471128
5-(4-fluoro-5-hydroxy-2-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 117390670
5-(3,5-dimethoxy-2-methylphenyl)pyrrolidine-3-carboxylic acid
CID 117416973
5-(6-fluoro-2-methoxy-3-methylphenyl)pyrrolidine-3-carboxylic acid
CID 117385648
5-(2-chloro-3-fluoro-6-methoxy-5-methylphenyl)pyrrolidine-3-carboxylic acid
CID 117464368
5-(3-chloro-5-fluoro-2-methylphenyl)pyrrolidine-3-carboxylic acid
CID 117397530
5-(5-tert-butyl-2-hydroxy-3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 117473426
5-(2-methoxy-3,6-dimethylphenyl)pyrrolidine-3-carboxylic acid
CID 117376089

Frequently Asked Questions

What is the IUPAC name of 5-(5-fluoro-3-hydroxy-4-methoxy-2-methylphenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 5-(5-fluoro-3-hydroxy-4-methoxy-2-methylphenyl)pyrrolidine-3-carboxylic acid (CID 117426174) is 5-(5-fluoro-3-hydroxy-4-methoxy-2-methylphenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 5-(5-fluoro-3-hydroxy-4-methoxy-2-methylphenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 5-(5-fluoro-3-hydroxy-4-methoxy-2-methylphenyl)pyrrolidine-3-carboxylic acid is COc1c(F)cc(C2CC(C(=O)O)CN2)c(C)c1O.
What is the InChIKey of 5-(5-fluoro-3-hydroxy-4-methoxy-2-methylphenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is DHYPUFYSHBLKHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO4/c1-6-8(4-9(14)12(19-2)11(6)16)10-3-7(5-15-10)13(17)18/h4,7,10,15-16H,3,5H2,1-2H3,(H,17,18).
What are the key properties of 5-(5-fluoro-3-hydroxy-4-methoxy-2-methylphenyl)pyrrolidine-3-carboxylic acid?
5-(5-fluoro-3-hydroxy-4-methoxy-2-methylphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 269.27 g/mol, XLogP of 1.58, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-fluoro-3-hydroxy-4-methoxy-2-methylphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 117426174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).