2-[1-(4-acetylbenzoyl)pyrrolidin-2-yl]-1-phenylethanone

C21H21NO3 — CID 75425281

IUPAC2-[1-(4-acetylbenzoyl)pyrrolidin-2-yl]-1-phenylethanone
SMILESCC(=O)c1ccc(C(=O)N2CCCC2CC(=O)c2ccccc2)cc1
InChIInChI=1S/C21H21NO3/c1-15(23)16-9-11-18(12-10-16)21(25)22-13-5-8-19(22)14-20(24)17-6-3-2-4-7-17/h2-4,6-7,9-12,19H,5,8,13-14H2,1H3
InChIKeyGDPWOLKZZLTBSZ-UHFFFAOYSA-N
MW335.40 g/mol
LogP3.77
Rot. Bonds5

About 2-[1-(4-acetylbenzoyl)pyrrolidin-2-yl]-1-phenylethanone

2-[1-(4-acetylbenzoyl)pyrrolidin-2-yl]-1-phenylethanone (PubChem CID 75425281) has the molecular formula C21H21NO3 and a molecular weight of 335.40 g/mol. Its IUPAC name is 2-[1-(4-acetylbenzoyl)pyrrolidin-2-yl]-1-phenylethanone.

Molecular Properties

Compound Name2-[1-(4-acetylbenzoyl)pyrrolidin-2-yl]-1-phenylethanone
PubChem CID75425281
Molecular FormulaC21H21NO3
Molecular Weight335.40 g/mol
Exact Mass335.15
IUPAC Name2-[1-(4-acetylbenzoyl)pyrrolidin-2-yl]-1-phenylethanone
SMILESCC(=O)c1ccc(C(=O)N2CCCC2CC(=O)c2ccccc2)cc1
InChIInChI=1S/C21H21NO3/c1-15(23)16-9-11-18(12-10-16)21(25)22-13-5-8-19(22)14-20(24)17-6-3-2-4-7-17/h2-4,6-7,9-12,19H,5,8,13-14H2,1H3
InChIKeyGDPWOLKZZLTBSZ-UHFFFAOYSA-N
XLogP3.77
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-phenyl-2-[(2S)-1-(thiophene-3-carbonyl)pyrrolidin-2-yl]ethanone
CID 97041732
(2-ethylpyrrolidin-1-yl)-phenylmethanone
CID 20577009
3-[(2R)-2-phenacylpyrrolidine-1-carbonyl]benzonitrile
CID 97041924
[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-phenylmethanone
CID 28706917
2-[3-[(2S)-2-phenacylpyrrolidine-1-carbonyl]phenyl]acetonitrile
CID 97041772
1-[1-(naphthalene-2-carbonyl)pyrrolidin-2-yl]propan-2-one
CID 79538788
5-[(2R)-2-phenacylpyrrolidine-1-carbonyl]thiophene-3-carboxamide
CID 97041948
benzyl (2S)-2-phenacylpyrrolidine-1-carboxylate
CID 164675638
2-[(2R)-1-[2-(5-acetyl-2-methoxyphenyl)acetyl]azepan-2-yl]-1-phenylethanone
CID 96533586
phenyl-(2-propylpiperidin-1-yl)methanone
CID 16637839
1-[1-(pyridine-4-carbonyl)pyrrolidin-2-yl]propan-2-one
CID 79541349
[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-(4-phenylphenyl)methanone
CID 79027798

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-acetylbenzoyl)pyrrolidin-2-yl]-1-phenylethanone?
The IUPAC name of 2-[1-(4-acetylbenzoyl)pyrrolidin-2-yl]-1-phenylethanone (CID 75425281) is 2-[1-(4-acetylbenzoyl)pyrrolidin-2-yl]-1-phenylethanone.
What is the SMILES notation for 2-[1-(4-acetylbenzoyl)pyrrolidin-2-yl]-1-phenylethanone?
The canonical SMILES for 2-[1-(4-acetylbenzoyl)pyrrolidin-2-yl]-1-phenylethanone is CC(=O)c1ccc(C(=O)N2CCCC2CC(=O)c2ccccc2)cc1.
What is the InChIKey of 2-[1-(4-acetylbenzoyl)pyrrolidin-2-yl]-1-phenylethanone?
The InChIKey is GDPWOLKZZLTBSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO3/c1-15(23)16-9-11-18(12-10-16)21(25)22-13-5-8-19(22)14-20(24)17-6-3-2-4-7-17/h2-4,6-7,9-12,19H,5,8,13-14H2,1H3.
What are the key properties of 2-[1-(4-acetylbenzoyl)pyrrolidin-2-yl]-1-phenylethanone?
2-[1-(4-acetylbenzoyl)pyrrolidin-2-yl]-1-phenylethanone has a molecular weight of 335.40 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-acetylbenzoyl)pyrrolidin-2-yl]-1-phenylethanone is sourced from PubChem (CID 75425281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).