1-[2-(2-oxopropyl)pyrrolidin-1-yl]-4-thiophen-2-ylbutan-1-one

C15H21NO2S — CID 79541205

IUPAC1-[2-(2-oxopropyl)pyrrolidin-1-yl]-4-thiophen-2-ylbutan-1-one
SMILESCC(=O)CC1CCCN1C(=O)CCCc1cccs1
InChIInChI=1S/C15H21NO2S/c1-12(17)11-13-5-3-9-16(13)15(18)8-2-6-14-7-4-10-19-14/h4,7,10,13H,2-3,5-6,8-9,11H2,1H3
InChIKeyZOBTZASALAQBQA-UHFFFAOYSA-N
MW279.40 g/mol
LogP3.04
Rot. Bonds6

About 1-[2-(2-oxopropyl)pyrrolidin-1-yl]-4-thiophen-2-ylbutan-1-one

1-[2-(2-oxopropyl)pyrrolidin-1-yl]-4-thiophen-2-ylbutan-1-one (PubChem CID 79541205) has the molecular formula C15H21NO2S and a molecular weight of 279.40 g/mol. Its IUPAC name is 1-[2-(2-oxopropyl)pyrrolidin-1-yl]-4-thiophen-2-ylbutan-1-one.

Molecular Properties

Compound Name1-[2-(2-oxopropyl)pyrrolidin-1-yl]-4-thiophen-2-ylbutan-1-one
PubChem CID79541205
Molecular FormulaC15H21NO2S
Molecular Weight279.40 g/mol
Exact Mass279.13
IUPAC Name1-[2-(2-oxopropyl)pyrrolidin-1-yl]-4-thiophen-2-ylbutan-1-one
SMILESCC(=O)CC1CCCN1C(=O)CCCc1cccs1
InChIInChI=1S/C15H21NO2S/c1-12(17)11-13-5-3-9-16(13)15(18)8-2-6-14-7-4-10-19-14/h4,7,10,13H,2-3,5-6,8-9,11H2,1H3
InChIKeyZOBTZASALAQBQA-UHFFFAOYSA-N
XLogP3.04
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.40
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(bromomethyl)azepan-1-yl]-4-thiophen-2-ylbutan-1-one
CID 116639623
1-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 95603055
1-[1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]propan-2-one
CID 79546734
1-[2-(aminomethyl)-4-ethylpiperidin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 103352144
1-[(2R)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 95569607
1-[(2S)-2-(2-pyridin-4-ylethyl)pyrrolidin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 124996955
2-[acetyl-[(4S)-1-(4-thiophen-2-ylbutanoyl)azepan-4-yl]amino]acetic acid
CID 129468894
1-[2-(2-oxopropyl)pyrrolidin-1-yl]hexan-1-one
CID 79540345
1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone
CID 39086648
1-[(2S)-2-[(3,5-dimethylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 95605886
ethyl (3R)-1-(4-thiophen-2-ylbutanoyl)piperidine-3-carboxylate
CID 51681583
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-thiophen-2-ylethanone
CID 81483813

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-oxopropyl)pyrrolidin-1-yl]-4-thiophen-2-ylbutan-1-one?
The IUPAC name of 1-[2-(2-oxopropyl)pyrrolidin-1-yl]-4-thiophen-2-ylbutan-1-one (CID 79541205) is 1-[2-(2-oxopropyl)pyrrolidin-1-yl]-4-thiophen-2-ylbutan-1-one.
What is the SMILES notation for 1-[2-(2-oxopropyl)pyrrolidin-1-yl]-4-thiophen-2-ylbutan-1-one?
The canonical SMILES for 1-[2-(2-oxopropyl)pyrrolidin-1-yl]-4-thiophen-2-ylbutan-1-one is CC(=O)CC1CCCN1C(=O)CCCc1cccs1.
What is the InChIKey of 1-[2-(2-oxopropyl)pyrrolidin-1-yl]-4-thiophen-2-ylbutan-1-one?
The InChIKey is ZOBTZASALAQBQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2S/c1-12(17)11-13-5-3-9-16(13)15(18)8-2-6-14-7-4-10-19-14/h4,7,10,13H,2-3,5-6,8-9,11H2,1H3.
What are the key properties of 1-[2-(2-oxopropyl)pyrrolidin-1-yl]-4-thiophen-2-ylbutan-1-one?
1-[2-(2-oxopropyl)pyrrolidin-1-yl]-4-thiophen-2-ylbutan-1-one has a molecular weight of 279.40 g/mol, XLogP of 3.04, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-oxopropyl)pyrrolidin-1-yl]-4-thiophen-2-ylbutan-1-one is sourced from PubChem (CID 79541205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).