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

C15H18FNO5 — CID 120688254

IUPAC1-[2-(2,5-dimethoxyphenyl)acetyl]-3-fluoropyrrolidine-3-carboxylic acid
SMILESCOc1ccc(OC)c(CC(=O)N2CCC(F)(C(=O)O)C2)c1
InChIInChI=1S/C15H18FNO5/c1-21-11-3-4-12(22-2)10(7-11)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)
InChIKeyCUGDHEJGWIAGLO-UHFFFAOYSA-N
MW311.31 g/mol
LogP1.27
Rot. Bonds5

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

1-[2-(2,5-dimethoxyphenyl)acetyl]-3-fluoropyrrolidine-3-carboxylic acid (PubChem CID 120688254) has the molecular formula C15H18FNO5 and a molecular weight of 311.31 g/mol. Its IUPAC name is 1-[2-(2,5-dimethoxyphenyl)acetyl]-3-fluoropyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2,5-dimethoxyphenyl)acetyl]-3-fluoropyrrolidine-3-carboxylic acid
PubChem CID120688254
Molecular FormulaC15H18FNO5
Molecular Weight311.31 g/mol
Exact Mass311.12
IUPAC Name1-[2-(2,5-dimethoxyphenyl)acetyl]-3-fluoropyrrolidine-3-carboxylic acid
SMILESCOc1ccc(OC)c(CC(=O)N2CCC(F)(C(=O)O)C2)c1
InChIInChI=1S/C15H18FNO5/c1-21-11-3-4-12(22-2)10(7-11)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)
InChIKeyCUGDHEJGWIAGLO-UHFFFAOYSA-N
XLogP1.27
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.31
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,4-dimethoxybenzoyl)-3-fluoropyrrolidine-3-carboxylic acid
CID 119259319
2-(2,5-dimethoxyphenyl)-1-pyrrolidin-1-ylethanone
CID 30147939
2-(2,5-dimethoxyphenyl)-1-piperidin-1-ylethanone
CID 30147943
1-(4-acetylpiperazin-1-yl)-2-(2,5-dimethoxyphenyl)ethanone
CID 78821506
3-fluoro-1-[2-(4-methoxy-1H-indol-3-yl)acetyl]pyrrolidine-3-carboxylic acid
CID 120529779
methyl 4-[2-(2,5-dimethoxyphenyl)acetyl]piperazine-1-carboxylate
CID 110803371
1-[3-(3-bromo-4-methoxyphenyl)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 119259401
1-[2-(2,5-dimethylphenyl)acetyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 119259141
2-(2,5-dimethoxyphenyl)-1-(4-hydroxypiperidin-1-yl)ethanone
CID 98022284
2-(2,4-dimethoxyphenyl)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone
CID 103727352
3-fluoro-1-[3-(2-methoxyphenyl)butanoyl]pyrrolidine-3-carboxylic acid
CID 119258794
3-[2-(2,5-dimethoxyphenyl)acetyl]-7-methyl-3,7,11-triazaspiro[5.6]dodecan-12-one
CID 56743458

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,5-dimethoxyphenyl)acetyl]-3-fluoropyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(2,5-dimethoxyphenyl)acetyl]-3-fluoropyrrolidine-3-carboxylic acid (CID 120688254) is 1-[2-(2,5-dimethoxyphenyl)acetyl]-3-fluoropyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(2,5-dimethoxyphenyl)acetyl]-3-fluoropyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(2,5-dimethoxyphenyl)acetyl]-3-fluoropyrrolidine-3-carboxylic acid is COc1ccc(OC)c(CC(=O)N2CCC(F)(C(=O)O)C2)c1.
What is the InChIKey of 1-[2-(2,5-dimethoxyphenyl)acetyl]-3-fluoropyrrolidine-3-carboxylic acid?
The InChIKey is CUGDHEJGWIAGLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNO5/c1-21-11-3-4-12(22-2)10(7-11)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-dimethoxyphenyl)acetyl]-3-fluoropyrrolidine-3-carboxylic acid?
1-[2-(2,5-dimethoxyphenyl)acetyl]-3-fluoropyrrolidine-3-carboxylic acid has a molecular weight of 311.31 g/mol, XLogP of 1.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,5-dimethoxyphenyl)acetyl]-3-fluoropyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120688254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).