1-[2-(3,4-dimethylbenzoyl)benzoyl]pyrrolidine-3-carboxylic acid

C21H21NO4 — CID 119353919

IUPAC1-[2-(3,4-dimethylbenzoyl)benzoyl]pyrrolidine-3-carboxylic acid
SMILESCc1ccc(C(=O)c2ccccc2C(=O)N2CCC(C(=O)O)C2)cc1C
InChIInChI=1S/C21H21NO4/c1-13-7-8-15(11-14(13)2)19(23)17-5-3-4-6-18(17)20(24)22-10-9-16(12-22)21(25)26/h3-8,11,16H,9-10,12H2,1-2H3,(H,25,26)
InChIKeyATHKWAGLEABGFY-UHFFFAOYSA-N
MW351.40 g/mol
LogP3.08
Rot. Bonds4

About 1-[2-(3,4-dimethylbenzoyl)benzoyl]pyrrolidine-3-carboxylic acid

1-[2-(3,4-dimethylbenzoyl)benzoyl]pyrrolidine-3-carboxylic acid (PubChem CID 119353919) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is 1-[2-(3,4-dimethylbenzoyl)benzoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3,4-dimethylbenzoyl)benzoyl]pyrrolidine-3-carboxylic acid
PubChem CID119353919
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Name1-[2-(3,4-dimethylbenzoyl)benzoyl]pyrrolidine-3-carboxylic acid
SMILESCc1ccc(C(=O)c2ccccc2C(=O)N2CCC(C(=O)O)C2)cc1C
InChIInChI=1S/C21H21NO4/c1-13-7-8-15(11-14(13)2)19(23)17-5-3-4-6-18(17)20(24)22-10-9-16(12-22)21(25)26/h3-8,11,16H,9-10,12H2,1-2H3,(H,25,26)
InChIKeyATHKWAGLEABGFY-UHFFFAOYSA-N
XLogP3.08
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(3,4-dimethylbenzoyl)benzoyl]piperidine-4-carboxylic acid
CID 75428699
(3,4-dimethylphenyl)-[2-(3-methylpiperazine-1-carbonyl)phenyl]methanone
CID 119580638
1-(2-acetylbenzoyl)pyrrolidine-3-carboxylic acid
CID 119353894
(3R)-1-(2-benzoylbenzoyl)piperidine-3-carboxylic acid
CID 97233562
1-[2-(3,4-dimethylbenzoyl)benzoyl]-4-hydroxypiperidine-4-carboxylic acid
CID 119250951
1-(3-chloro-4-methylbenzoyl)pyrrolidine-3-carboxylic acid
CID 55162757
(3S)-1-benzoylpyrrolidine-3-carboxylic acid
CID 92614961
N-cyclopropyl-2-[4-[2-(3,4-dimethylbenzoyl)benzoyl]piperazin-1-yl]acetamide
CID 36936549
(3S)-1-(2-fluorobenzoyl)pyrrolidine-3-carboxylic acid
CID 129368662
1-(2-aminobenzoyl)pyrrolidine-3-carboxylic acid
CID 22322640
1-(3-benzamido-4-methylbenzoyl)pyrrolidine-3-carboxylic acid
CID 119354954
(3S)-1-(2-benzylbenzoyl)pyrrolidine-3-carboxylic acid
CID 124703438

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethylbenzoyl)benzoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(3,4-dimethylbenzoyl)benzoyl]pyrrolidine-3-carboxylic acid (CID 119353919) is 1-[2-(3,4-dimethylbenzoyl)benzoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(3,4-dimethylbenzoyl)benzoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(3,4-dimethylbenzoyl)benzoyl]pyrrolidine-3-carboxylic acid is Cc1ccc(C(=O)c2ccccc2C(=O)N2CCC(C(=O)O)C2)cc1C.
What is the InChIKey of 1-[2-(3,4-dimethylbenzoyl)benzoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is ATHKWAGLEABGFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4/c1-13-7-8-15(11-14(13)2)19(23)17-5-3-4-6-18(17)20(24)22-10-9-16(12-22)21(25)26/h3-8,11,16H,9-10,12H2,1-2H3,(H,25,26).
What are the key properties of 1-[2-(3,4-dimethylbenzoyl)benzoyl]pyrrolidine-3-carboxylic acid?
1-[2-(3,4-dimethylbenzoyl)benzoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 351.40 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethylbenzoyl)benzoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119353919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).