1-[2-(2,5-dimethylphenyl)acetyl]-3-fluoropyrrolidine-3-carboxylic acid

C15H18FNO3 — CID 119259141

IUPAC1-[2-(2,5-dimethylphenyl)acetyl]-3-fluoropyrrolidine-3-carboxylic acid
SMILESCc1ccc(C)c(CC(=O)N2CCC(F)(C(=O)O)C2)c1
InChIInChI=1S/C15H18FNO3/c1-10-3-4-11(2)12(7-10)8-13(18)17-6-5-15(16,9-17)14(19)20/h3-4,7H,5-6,8-9H2,1-2H3,(H,19,20)
InChIKeyQHPFSBPHFGVGIJ-UHFFFAOYSA-N
MW279.31 g/mol
LogP1.87
Rot. Bonds3

About 1-[2-(2,5-dimethylphenyl)acetyl]-3-fluoropyrrolidine-3-carboxylic acid

1-[2-(2,5-dimethylphenyl)acetyl]-3-fluoropyrrolidine-3-carboxylic acid (PubChem CID 119259141) has the molecular formula C15H18FNO3 and a molecular weight of 279.31 g/mol. Its IUPAC name is 1-[2-(2,5-dimethylphenyl)acetyl]-3-fluoropyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2,5-dimethylphenyl)acetyl]-3-fluoropyrrolidine-3-carboxylic acid
PubChem CID119259141
Molecular FormulaC15H18FNO3
Molecular Weight279.31 g/mol
Exact Mass279.13
IUPAC Name1-[2-(2,5-dimethylphenyl)acetyl]-3-fluoropyrrolidine-3-carboxylic acid
SMILESCc1ccc(C)c(CC(=O)N2CCC(F)(C(=O)O)C2)c1
InChIInChI=1S/C15H18FNO3/c1-10-3-4-11(2)12(7-10)8-13(18)17-6-5-15(16,9-17)14(19)20/h3-4,7H,5-6,8-9H2,1-2H3,(H,19,20)
InChIKeyQHPFSBPHFGVGIJ-UHFFFAOYSA-N
XLogP1.87
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,5-dimethylphenyl)acetyl]-3-fluoropyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(2,5-dimethylphenyl)acetyl]-3-fluoropyrrolidine-3-carboxylic acid (CID 119259141) is 1-[2-(2,5-dimethylphenyl)acetyl]-3-fluoropyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(2,5-dimethylphenyl)acetyl]-3-fluoropyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(2,5-dimethylphenyl)acetyl]-3-fluoropyrrolidine-3-carboxylic acid is Cc1ccc(C)c(CC(=O)N2CCC(F)(C(=O)O)C2)c1.
What is the InChIKey of 1-[2-(2,5-dimethylphenyl)acetyl]-3-fluoropyrrolidine-3-carboxylic acid?
The InChIKey is QHPFSBPHFGVGIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNO3/c1-10-3-4-11(2)12(7-10)8-13(18)17-6-5-15(16,9-17)14(19)20/h3-4,7H,5-6,8-9H2,1-2H3,(H,19,20).
What are the key properties of 1-[2-(2,5-dimethylphenyl)acetyl]-3-fluoropyrrolidine-3-carboxylic acid?
1-[2-(2,5-dimethylphenyl)acetyl]-3-fluoropyrrolidine-3-carboxylic acid has a molecular weight of 279.31 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,5-dimethylphenyl)acetyl]-3-fluoropyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119259141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).