1-(2-acetylbenzoyl)pyrrolidine-3-carboxylic acid

C14H15NO4 — CID 119353894

IUPAC1-(2-acetylbenzoyl)pyrrolidine-3-carboxylic acid
SMILESCC(=O)c1ccccc1C(=O)N1CCC(C(=O)O)C1
InChIInChI=1S/C14H15NO4/c1-9(16)11-4-2-3-5-12(11)13(17)15-7-6-10(8-15)14(18)19/h2-5,10H,6-8H2,1H3,(H,18,19)
InChIKeyZMHQGWWZEPYITI-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.44
Rot. Bonds3

About 1-(2-acetylbenzoyl)pyrrolidine-3-carboxylic acid

1-(2-acetylbenzoyl)pyrrolidine-3-carboxylic acid (PubChem CID 119353894) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is 1-(2-acetylbenzoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-acetylbenzoyl)pyrrolidine-3-carboxylic acid
PubChem CID119353894
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Name1-(2-acetylbenzoyl)pyrrolidine-3-carboxylic acid
SMILESCC(=O)c1ccccc1C(=O)N1CCC(C(=O)O)C1
InChIInChI=1S/C14H15NO4/c1-9(16)11-4-2-3-5-12(11)13(17)15-7-6-10(8-15)14(18)19/h2-5,10H,6-8H2,1H3,(H,18,19)
InChIKeyZMHQGWWZEPYITI-UHFFFAOYSA-N
XLogP1.44
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-1-(2-fluorobenzoyl)pyrrolidine-3-carboxylic acid
CID 129368662
1-(2-aminobenzoyl)pyrrolidine-3-carboxylic acid
CID 22322640
(3S)-1-benzoylpyrrolidine-3-carboxylic acid
CID 92614961
1-[2-(trifluoromethyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 63006620
1-[2-(3,4-dimethylbenzoyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 119353919
(3S)-1-(2-benzylbenzoyl)pyrrolidine-3-carboxylic acid
CID 124703438
1-[2-[3-(aminomethyl)pyrrolidine-1-carbonyl]phenyl]ethanone
CID 119483313
1-(2,3-difluorobenzoyl)pyrrolidine-3-carboxylic acid
CID 63030779
(3R)-1-(2-morpholin-4-ylbenzoyl)pyrrolidine-3-carboxylic acid
CID 125148963
1-[2-(2-phenylethyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 119355127
(3R)-1-(2-hydroxybenzoyl)piperidine-3-carboxylic acid
CID 30049767
(3R)-1-(2-benzoylbenzoyl)piperidine-3-carboxylic acid
CID 97233562

Frequently Asked Questions

What is the IUPAC name of 1-(2-acetylbenzoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2-acetylbenzoyl)pyrrolidine-3-carboxylic acid (CID 119353894) is 1-(2-acetylbenzoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-acetylbenzoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2-acetylbenzoyl)pyrrolidine-3-carboxylic acid is CC(=O)c1ccccc1C(=O)N1CCC(C(=O)O)C1.
What is the InChIKey of 1-(2-acetylbenzoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is ZMHQGWWZEPYITI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4/c1-9(16)11-4-2-3-5-12(11)13(17)15-7-6-10(8-15)14(18)19/h2-5,10H,6-8H2,1H3,(H,18,19).
What are the key properties of 1-(2-acetylbenzoyl)pyrrolidine-3-carboxylic acid?
1-(2-acetylbenzoyl)pyrrolidine-3-carboxylic acid has a molecular weight of 261.28 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-acetylbenzoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119353894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).