1-(3-fluoro-4-pyrrol-1-ylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid

C17H17FN2O3 — CID 119257197

IUPAC1-(3-fluoro-4-pyrrol-1-ylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)c2ccc(-n3cccc3)c(F)c2)C1
InChIInChI=1S/C17H17FN2O3/c1-17(16(22)23)6-9-20(11-17)15(21)12-4-5-14(13(18)10-12)19-7-2-3-8-19/h2-5,7-8,10H,6,9,11H2,1H3,(H,22,23)
InChIKeyMWDRGFJYOZXEPE-UHFFFAOYSA-N
MW316.33 g/mol
LogP2.55
Rot. Bonds3

About 1-(3-fluoro-4-pyrrol-1-ylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid

1-(3-fluoro-4-pyrrol-1-ylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 119257197) has the molecular formula C17H17FN2O3 and a molecular weight of 316.33 g/mol. Its IUPAC name is 1-(3-fluoro-4-pyrrol-1-ylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-fluoro-4-pyrrol-1-ylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid
PubChem CID119257197
Molecular FormulaC17H17FN2O3
Molecular Weight316.33 g/mol
Exact Mass316.12
IUPAC Name1-(3-fluoro-4-pyrrol-1-ylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)c2ccc(-n3cccc3)c(F)c2)C1
InChIInChI=1S/C17H17FN2O3/c1-17(16(22)23)6-9-20(11-17)15(21)12-4-5-14(13(18)10-12)19-7-2-3-8-19/h2-5,7-8,10H,6,9,11H2,1H3,(H,22,23)
InChIKeyMWDRGFJYOZXEPE-UHFFFAOYSA-N
XLogP2.55
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,4-dimethylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 55166899
(3-fluoro-4-pyrrol-1-ylphenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 111561545
1-(4-aminobenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63144123
3-methyl-1-(3,4,5-trifluorobenzoyl)piperidine-3-carboxylic acid
CID 63187130
1-(4-fluoro-3-methylbenzoyl)-4-methylpiperidine-4-carboxylic acid
CID 63209441
(3S)-1-(3-methoxybenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 95020177
1-(2-chloro-5-pyrrol-1-ylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 166258815
1-(5-chloro-2-fluorobenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 55167093
3-methyl-1-(3-nitrobenzoyl)pyrrolidine-3-carboxylic acid
CID 63142915
1-(4-ethylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 55164202
1-(2-bromo-6-fluorobenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 115910022
1-(4-chloro-2-fluorobenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63146558

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-pyrrol-1-ylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(3-fluoro-4-pyrrol-1-ylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid (CID 119257197) is 1-(3-fluoro-4-pyrrol-1-ylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(3-fluoro-4-pyrrol-1-ylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(3-fluoro-4-pyrrol-1-ylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(C(=O)c2ccc(-n3cccc3)c(F)c2)C1.
What is the InChIKey of 1-(3-fluoro-4-pyrrol-1-ylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is MWDRGFJYOZXEPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O3/c1-17(16(22)23)6-9-20(11-17)15(21)12-4-5-14(13(18)10-12)19-7-2-3-8-19/h2-5,7-8,10H,6,9,11H2,1H3,(H,22,23).
What are the key properties of 1-(3-fluoro-4-pyrrol-1-ylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid?
1-(3-fluoro-4-pyrrol-1-ylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 316.33 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-pyrrol-1-ylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119257197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).