1-(2,4-dimethoxybenzoyl)-3-fluoropyrrolidine-3-carboxylic acid

C14H16FNO5 — CID 119259319

IUPAC1-(2,4-dimethoxybenzoyl)-3-fluoropyrrolidine-3-carboxylic acid
SMILESCOc1ccc(C(=O)N2CCC(F)(C(=O)O)C2)c(OC)c1
InChIInChI=1S/C14H16FNO5/c1-20-9-3-4-10(11(7-9)21-2)12(17)16-6-5-14(15,8-16)13(18)19/h3-4,7H,5-6,8H2,1-2H3,(H,18,19)
InChIKeyFRFPGGRVPJUCLS-UHFFFAOYSA-N
MW297.28 g/mol
LogP1.34
Rot. Bonds4

About 1-(2,4-dimethoxybenzoyl)-3-fluoropyrrolidine-3-carboxylic acid

1-(2,4-dimethoxybenzoyl)-3-fluoropyrrolidine-3-carboxylic acid (PubChem CID 119259319) has the molecular formula C14H16FNO5 and a molecular weight of 297.28 g/mol. Its IUPAC name is 1-(2,4-dimethoxybenzoyl)-3-fluoropyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2,4-dimethoxybenzoyl)-3-fluoropyrrolidine-3-carboxylic acid
PubChem CID119259319
Molecular FormulaC14H16FNO5
Molecular Weight297.28 g/mol
Exact Mass297.10
IUPAC Name1-(2,4-dimethoxybenzoyl)-3-fluoropyrrolidine-3-carboxylic acid
SMILESCOc1ccc(C(=O)N2CCC(F)(C(=O)O)C2)c(OC)c1
InChIInChI=1S/C14H16FNO5/c1-20-9-3-4-10(11(7-9)21-2)12(17)16-6-5-14(15,8-16)13(18)19/h3-4,7H,5-6,8H2,1-2H3,(H,18,19)
InChIKeyFRFPGGRVPJUCLS-UHFFFAOYSA-N
XLogP1.34
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.28
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-fluoro-1-(5-methoxy-2-nitrobenzoyl)pyrrolidine-3-carboxylic acid
CID 119258913
1-[2-(2,5-dimethoxyphenyl)acetyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 120688254
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 120806079
1'-(2,4-dimethoxybenzoyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 53176938
(3R)-1'-(2,4-dimethoxybenzoyl)spiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 95103581
(2,4-dimethoxyphenyl)-[(3R,5S)-3-methoxy-1-oxa-7-azaspiro[4.4]nonan-7-yl]methanone
CID 155876839
1-(2-chloro-4,5-dimethylbenzoyl)-3-fluoropyrrolidine-3-carboxylic acid
CID 120529626
3-amino-1-(2-hydroxy-4-methoxybenzoyl)pyrrolidine-3-carboxylic acid
CID 107323662
1-(2-hydroxy-4-methoxybenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63146777
(4-chloropiperidin-1-yl)-(2,4-dimethoxyphenyl)methanone
CID 55183156
(2,4-dimethoxyphenyl)-[(3S,5S)-3,5-dimethylpiperidin-1-yl]methanone
CID 789243
3-fluoro-1-[2-(methoxymethyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 119258547

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethoxybenzoyl)-3-fluoropyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2,4-dimethoxybenzoyl)-3-fluoropyrrolidine-3-carboxylic acid (CID 119259319) is 1-(2,4-dimethoxybenzoyl)-3-fluoropyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2,4-dimethoxybenzoyl)-3-fluoropyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2,4-dimethoxybenzoyl)-3-fluoropyrrolidine-3-carboxylic acid is COc1ccc(C(=O)N2CCC(F)(C(=O)O)C2)c(OC)c1.
What is the InChIKey of 1-(2,4-dimethoxybenzoyl)-3-fluoropyrrolidine-3-carboxylic acid?
The InChIKey is FRFPGGRVPJUCLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO5/c1-20-9-3-4-10(11(7-9)21-2)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-(2,4-dimethoxybenzoyl)-3-fluoropyrrolidine-3-carboxylic acid?
1-(2,4-dimethoxybenzoyl)-3-fluoropyrrolidine-3-carboxylic acid has a molecular weight of 297.28 g/mol, XLogP of 1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethoxybenzoyl)-3-fluoropyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119259319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).