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

C13H16FNO3 — CID 117385648

IUPAC5-(6-fluoro-2-methoxy-3-methylphenyl)pyrrolidine-3-carboxylic acid
SMILESCOc1c(C)ccc(F)c1C1CC(C(=O)O)CN1
InChIInChI=1S/C13H16FNO3/c1-7-3-4-9(14)11(12(7)18-2)10-5-8(6-15-10)13(16)17/h3-4,8,10,15H,5-6H2,1-2H3,(H,16,17)
InChIKeyHJDLJHWBJFMDJV-UHFFFAOYSA-N
MW253.27 g/mol
LogP1.88
Rot. Bonds3

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

5-(6-fluoro-2-methoxy-3-methylphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 117385648) has the molecular formula C13H16FNO3 and a molecular weight of 253.27 g/mol. Its IUPAC name is 5-(6-fluoro-2-methoxy-3-methylphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name5-(6-fluoro-2-methoxy-3-methylphenyl)pyrrolidine-3-carboxylic acid
PubChem CID117385648
Molecular FormulaC13H16FNO3
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Name5-(6-fluoro-2-methoxy-3-methylphenyl)pyrrolidine-3-carboxylic acid
SMILESCOc1c(C)ccc(F)c1C1CC(C(=O)O)CN1
InChIInChI=1S/C13H16FNO3/c1-7-3-4-9(14)11(12(7)18-2)10-5-8(6-15-10)13(16)17/h3-4,8,10,15H,5-6H2,1-2H3,(H,16,17)
InChIKeyHJDLJHWBJFMDJV-UHFFFAOYSA-N
XLogP1.88
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(6-fluoro-2-methoxy-3-methylphenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 5-(6-fluoro-2-methoxy-3-methylphenyl)pyrrolidine-3-carboxylic acid (CID 117385648) is 5-(6-fluoro-2-methoxy-3-methylphenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 5-(6-fluoro-2-methoxy-3-methylphenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 5-(6-fluoro-2-methoxy-3-methylphenyl)pyrrolidine-3-carboxylic acid is COc1c(C)ccc(F)c1C1CC(C(=O)O)CN1.
What is the InChIKey of 5-(6-fluoro-2-methoxy-3-methylphenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is HJDLJHWBJFMDJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3/c1-7-3-4-9(14)11(12(7)18-2)10-5-8(6-15-10)13(16)17/h3-4,8,10,15H,5-6H2,1-2H3,(H,16,17).
What are the key properties of 5-(6-fluoro-2-methoxy-3-methylphenyl)pyrrolidine-3-carboxylic acid?
5-(6-fluoro-2-methoxy-3-methylphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 253.27 g/mol, XLogP of 1.88, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-fluoro-2-methoxy-3-methylphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 117385648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).