1-(3,4-dimethylbenzoyl)-3-fluoropyrrolidine-3-carboxylic acid

C14H16FNO3 — CID 119259545

IUPAC1-(3,4-dimethylbenzoyl)-3-fluoropyrrolidine-3-carboxylic acid
SMILESCc1ccc(C(=O)N2CCC(F)(C(=O)O)C2)cc1C
InChIInChI=1S/C14H16FNO3/c1-9-3-4-11(7-10(9)2)12(17)16-6-5-14(15,8-16)13(18)19/h3-4,7H,5-6,8H2,1-2H3,(H,18,19)
InChIKeyLPZCOEFVUYGASX-UHFFFAOYSA-N
MW265.28 g/mol
LogP1.94
Rot. Bonds2

About 1-(3,4-dimethylbenzoyl)-3-fluoropyrrolidine-3-carboxylic acid

1-(3,4-dimethylbenzoyl)-3-fluoropyrrolidine-3-carboxylic acid (PubChem CID 119259545) has the molecular formula C14H16FNO3 and a molecular weight of 265.28 g/mol. Its IUPAC name is 1-(3,4-dimethylbenzoyl)-3-fluoropyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3,4-dimethylbenzoyl)-3-fluoropyrrolidine-3-carboxylic acid
PubChem CID119259545
Molecular FormulaC14H16FNO3
Molecular Weight265.28 g/mol
Exact Mass265.11
IUPAC Name1-(3,4-dimethylbenzoyl)-3-fluoropyrrolidine-3-carboxylic acid
SMILESCc1ccc(C(=O)N2CCC(F)(C(=O)O)C2)cc1C
InChIInChI=1S/C14H16FNO3/c1-9-3-4-11(7-10(9)2)12(17)16-6-5-14(15,8-16)13(18)19/h3-4,7H,5-6,8H2,1-2H3,(H,18,19)
InChIKeyLPZCOEFVUYGASX-UHFFFAOYSA-N
XLogP1.94
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.28
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-fluoro-1-(4-fluoro-3-methylbenzoyl)pyrrolidine-3-carboxylic acid
CID 119257992
1-(3,4-dimethylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 55166899
3-fluoro-1-(3-methyl-4-pyrazol-1-ylbenzoyl)pyrrolidine-3-carboxylic acid
CID 122108072
1-(3,4-dimethyl-5-sulfamoylbenzoyl)-3-fluoropyrrolidine-3-carboxylic acid
CID 119259421
3-fluoro-1-[3-[(2-fluorobenzoyl)amino]-4-methylbenzoyl]pyrrolidine-3-carboxylic acid
CID 119259430
1-(2-chloro-4,5-dimethylbenzoyl)-3-fluoropyrrolidine-3-carboxylic acid
CID 120529626
1-[6-(3,5-dimethylpyrazol-1-yl)pyridine-3-carbonyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 120529527
3-fluoro-1-[3-(2-methyl-1,3-thiazol-4-yl)benzoyl]pyrrolidine-3-carboxylic acid
CID 119259285
1-[2-(2,5-dimethylphenyl)acetyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 119259141
3-fluoro-1-(5-sulfamoylthiophene-3-carbonyl)pyrrolidine-3-carboxylic acid
CID 119259509
3-fluoro-1-(3-oxo-4H-1,4-benzoxazine-7-carbonyl)pyrrolidine-3-carboxylic acid
CID 119259391
1-(3-bromo-5-fluorobenzoyl)-3-fluoropyrrolidine-3-carboxylic acid
CID 119258893

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylbenzoyl)-3-fluoropyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(3,4-dimethylbenzoyl)-3-fluoropyrrolidine-3-carboxylic acid (CID 119259545) is 1-(3,4-dimethylbenzoyl)-3-fluoropyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(3,4-dimethylbenzoyl)-3-fluoropyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(3,4-dimethylbenzoyl)-3-fluoropyrrolidine-3-carboxylic acid is Cc1ccc(C(=O)N2CCC(F)(C(=O)O)C2)cc1C.
What is the InChIKey of 1-(3,4-dimethylbenzoyl)-3-fluoropyrrolidine-3-carboxylic acid?
The InChIKey is LPZCOEFVUYGASX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO3/c1-9-3-4-11(7-10(9)2)12(17)16-6-5-14(15,8-16)13(18)19/h3-4,7H,5-6,8H2,1-2H3,(H,18,19).
What are the key properties of 1-(3,4-dimethylbenzoyl)-3-fluoropyrrolidine-3-carboxylic acid?
1-(3,4-dimethylbenzoyl)-3-fluoropyrrolidine-3-carboxylic acid has a molecular weight of 265.28 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylbenzoyl)-3-fluoropyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119259545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).