1-[1-(4-acetylbenzoyl)pyrrolidin-3-yl]ethanone

C15H17NO3 — CID 166872082

IUPAC1-[1-(4-acetylbenzoyl)pyrrolidin-3-yl]ethanone
SMILESCC(=O)c1ccc(C(=O)N2CCC(C(C)=O)C2)cc1
InChIInChI=1S/C15H17NO3/c1-10(17)12-3-5-13(6-4-12)15(19)16-8-7-14(9-16)11(2)18/h3-6,14H,7-9H2,1-2H3
InChIKeyLYAUGJWVTAORIN-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.94
Rot. Bonds3

About 1-[1-(4-acetylbenzoyl)pyrrolidin-3-yl]ethanone

1-[1-(4-acetylbenzoyl)pyrrolidin-3-yl]ethanone (PubChem CID 166872082) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is 1-[1-(4-acetylbenzoyl)pyrrolidin-3-yl]ethanone.

Molecular Properties

Compound Name1-[1-(4-acetylbenzoyl)pyrrolidin-3-yl]ethanone
PubChem CID166872082
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Name1-[1-(4-acetylbenzoyl)pyrrolidin-3-yl]ethanone
SMILESCC(=O)c1ccc(C(=O)N2CCC(C(C)=O)C2)cc1
InChIInChI=1S/C15H17NO3/c1-10(17)12-3-5-13(6-4-12)15(19)16-8-7-14(9-16)11(2)18/h3-6,14H,7-9H2,1-2H3
InChIKeyLYAUGJWVTAORIN-UHFFFAOYSA-N
XLogP1.94
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(3-phenylpyrrolidine-1-carbonyl)phenyl]ethanone
CID 43926531
1-[1-[4-(3-acetyl-4-hydroxypyrrolidine-1-carbonyl)benzoyl]pyrrolidin-3-yl]-2-methylpropan-1-one
CID 166872349
(3S)-1-benzoylpyrrolidine-3-carboxylic acid
CID 92614961
(3S)-1-(4-phenylbenzoyl)pyrrolidine-3-carboxylic acid
CID 124703559
1-[4-(3-methylpiperazine-1-carbonyl)phenyl]ethanone;hydrochloride
CID 119576231
N-(4-acetylphenyl)-1-(4-methylbenzoyl)piperidine-4-carboxamide
CID 113007858
1-[(4-acetylphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63031650
methyl 1-(4-iodobenzoyl)pyrrolidine-3-carboxylate
CID 47340248
1-[4-(4-amino-3,3-dimethylpiperidine-1-carbonyl)phenyl]ethanone
CID 120817657
1-(4-acetylbenzoyl)-N-(2-aminoethyl)piperidine-3-carboxamide;hydrochloride
CID 119479334
1-(4-propan-2-ylsulfanylbenzoyl)pyrrolidine-3-carboxylic acid
CID 119355321
(3R)-1-(4-ethylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid
CID 125134918

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-acetylbenzoyl)pyrrolidin-3-yl]ethanone?
The IUPAC name of 1-[1-(4-acetylbenzoyl)pyrrolidin-3-yl]ethanone (CID 166872082) is 1-[1-(4-acetylbenzoyl)pyrrolidin-3-yl]ethanone.
What is the SMILES notation for 1-[1-(4-acetylbenzoyl)pyrrolidin-3-yl]ethanone?
The canonical SMILES for 1-[1-(4-acetylbenzoyl)pyrrolidin-3-yl]ethanone is CC(=O)c1ccc(C(=O)N2CCC(C(C)=O)C2)cc1.
What is the InChIKey of 1-[1-(4-acetylbenzoyl)pyrrolidin-3-yl]ethanone?
The InChIKey is LYAUGJWVTAORIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c1-10(17)12-3-5-13(6-4-12)15(19)16-8-7-14(9-16)11(2)18/h3-6,14H,7-9H2,1-2H3.
What are the key properties of 1-[1-(4-acetylbenzoyl)pyrrolidin-3-yl]ethanone?
1-[1-(4-acetylbenzoyl)pyrrolidin-3-yl]ethanone has a molecular weight of 259.31 g/mol, XLogP of 1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-acetylbenzoyl)pyrrolidin-3-yl]ethanone is sourced from PubChem (CID 166872082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).