1-[2-(2,6-dimethylphenyl)acetyl]-3-fluoropyrrolidine-3-carboxylic acid

C15H18FNO3 — CID 120688249

IUPAC1-[2-(2,6-dimethylphenyl)acetyl]-3-fluoropyrrolidine-3-carboxylic acid
SMILESCc1cccc(C)c1CC(=O)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C15H18FNO3/c1-10-4-3-5-11(2)12(10)8-13(18)17-7-6-15(16,9-17)14(19)20/h3-5H,6-9H2,1-2H3,(H,19,20)
InChIKeyQLFPKUYARWGQRQ-UHFFFAOYSA-N
MW279.31 g/mol
LogP1.87
Rot. Bonds3

About 1-[2-(2,6-dimethylphenyl)acetyl]-3-fluoropyrrolidine-3-carboxylic acid

1-[2-(2,6-dimethylphenyl)acetyl]-3-fluoropyrrolidine-3-carboxylic acid (PubChem CID 120688249) has the molecular formula C15H18FNO3 and a molecular weight of 279.31 g/mol. Its IUPAC name is 1-[2-(2,6-dimethylphenyl)acetyl]-3-fluoropyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2,6-dimethylphenyl)acetyl]-3-fluoropyrrolidine-3-carboxylic acid
PubChem CID120688249
Molecular FormulaC15H18FNO3
Molecular Weight279.31 g/mol
Exact Mass279.13
IUPAC Name1-[2-(2,6-dimethylphenyl)acetyl]-3-fluoropyrrolidine-3-carboxylic acid
SMILESCc1cccc(C)c1CC(=O)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C15H18FNO3/c1-10-4-3-5-11(2)12(10)8-13(18)17-7-6-15(16,9-17)14(19)20/h3-5H,6-9H2,1-2H3,(H,19,20)
InChIKeyQLFPKUYARWGQRQ-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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Related Compounds

1-[2-(2,5-dimethylphenyl)acetyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 119259141
1-[2-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]acetyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 119258314
3-fluoro-1-[2-(5-methyl-1-phenyltriazol-4-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 119259005
3-fluoro-1-[2-(4-methoxy-1H-indol-3-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 120529779
1-[2-(2,5-dimethoxyphenyl)acetyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 120688254
1-[2-(cyclohexen-1-yl)acetyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 119258940
3-fluoro-1-(3-phenylsulfanylpropanoyl)pyrrolidine-3-carboxylic acid
CID 119259342
1-(3,4-dimethylbenzoyl)-3-fluoropyrrolidine-3-carboxylic acid
CID 119259545
1-[3-(4-ethylsulfonylphenyl)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 120529820
3-fluoro-1-[4-(2-fluorophenoxy)butanoyl]pyrrolidine-3-carboxylic acid
CID 119258328
1-[2-(4-chlorophenyl)sulfonylacetyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 119259327
3-fluoro-1-[2-[(3-fluorobenzoyl)amino]acetyl]pyrrolidine-3-carboxylic acid
CID 120529785

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,6-dimethylphenyl)acetyl]-3-fluoropyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(2,6-dimethylphenyl)acetyl]-3-fluoropyrrolidine-3-carboxylic acid (CID 120688249) is 1-[2-(2,6-dimethylphenyl)acetyl]-3-fluoropyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(2,6-dimethylphenyl)acetyl]-3-fluoropyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(2,6-dimethylphenyl)acetyl]-3-fluoropyrrolidine-3-carboxylic acid is Cc1cccc(C)c1CC(=O)N1CCC(F)(C(=O)O)C1.
What is the InChIKey of 1-[2-(2,6-dimethylphenyl)acetyl]-3-fluoropyrrolidine-3-carboxylic acid?
The InChIKey is QLFPKUYARWGQRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNO3/c1-10-4-3-5-11(2)12(10)8-13(18)17-7-6-15(16,9-17)14(19)20/h3-5H,6-9H2,1-2H3,(H,19,20).
What are the key properties of 1-[2-(2,6-dimethylphenyl)acetyl]-3-fluoropyrrolidine-3-carboxylic acid?
1-[2-(2,6-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-(2,6-dimethylphenyl)acetyl]-3-fluoropyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120688249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).