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

C15H20FNO3 — CID 117451423

IUPAC5-(2-ethyl-5-fluoro-3-methoxy-4-methylphenyl)pyrrolidine-3-carboxylic acid
SMILESCCc1c(C2CC(C(=O)O)CN2)cc(F)c(C)c1OC
InChIInChI=1S/C15H20FNO3/c1-4-10-11(6-12(16)8(2)14(10)20-3)13-5-9(7-17-13)15(18)19/h6,9,13,17H,4-5,7H2,1-3H3,(H,18,19)
InChIKeyIHXUYPXVRMWXAS-UHFFFAOYSA-N
MW281.33 g/mol
LogP2.44
Rot. Bonds4

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

5-(2-ethyl-5-fluoro-3-methoxy-4-methylphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 117451423) has the molecular formula C15H20FNO3 and a molecular weight of 281.33 g/mol. Its IUPAC name is 5-(2-ethyl-5-fluoro-3-methoxy-4-methylphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name5-(2-ethyl-5-fluoro-3-methoxy-4-methylphenyl)pyrrolidine-3-carboxylic acid
PubChem CID117451423
Molecular FormulaC15H20FNO3
Molecular Weight281.33 g/mol
Exact Mass281.14
IUPAC Name5-(2-ethyl-5-fluoro-3-methoxy-4-methylphenyl)pyrrolidine-3-carboxylic acid
SMILESCCc1c(C2CC(C(=O)O)CN2)cc(F)c(C)c1OC
InChIInChI=1S/C15H20FNO3/c1-4-10-11(6-12(16)8(2)14(10)20-3)13-5-9(7-17-13)15(18)19/h6,9,13,17H,4-5,7H2,1-3H3,(H,18,19)
InChIKeyIHXUYPXVRMWXAS-UHFFFAOYSA-N
XLogP2.44
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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-(2-ethyl-3,4-dimethoxyphenyl)pyrrolidine-3-carboxylic acid
CID 117447837
5-(4-fluoro-2-hydroxy-3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 117390681
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-[2,3-difluoro-5-(methoxymethyl)phenyl]pyrrolidine-3-carboxylic acid
CID 117430653
5-(4-fluoro-5-hydroxy-2-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 117390670
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-(7-fluoro-6-methoxy-1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylic acid
CID 117455174
5-(3,5-dimethoxy-2-methylphenyl)pyrrolidine-3-carboxylic acid
CID 117416973

Frequently Asked Questions

What is the IUPAC name of 5-(2-ethyl-5-fluoro-3-methoxy-4-methylphenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 5-(2-ethyl-5-fluoro-3-methoxy-4-methylphenyl)pyrrolidine-3-carboxylic acid (CID 117451423) is 5-(2-ethyl-5-fluoro-3-methoxy-4-methylphenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 5-(2-ethyl-5-fluoro-3-methoxy-4-methylphenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 5-(2-ethyl-5-fluoro-3-methoxy-4-methylphenyl)pyrrolidine-3-carboxylic acid is CCc1c(C2CC(C(=O)O)CN2)cc(F)c(C)c1OC.
What is the InChIKey of 5-(2-ethyl-5-fluoro-3-methoxy-4-methylphenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is IHXUYPXVRMWXAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO3/c1-4-10-11(6-12(16)8(2)14(10)20-3)13-5-9(7-17-13)15(18)19/h6,9,13,17H,4-5,7H2,1-3H3,(H,18,19).
What are the key properties of 5-(2-ethyl-5-fluoro-3-methoxy-4-methylphenyl)pyrrolidine-3-carboxylic acid?
5-(2-ethyl-5-fluoro-3-methoxy-4-methylphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 281.33 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-ethyl-5-fluoro-3-methoxy-4-methylphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 117451423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).