2,2-dimethyl-1-[2-(3-methylthiophen-2-yl)acetyl]pyrrolidin-3-one

C13H17NO2S — CID 115275166

IUPAC2,2-dimethyl-1-[2-(3-methylthiophen-2-yl)acetyl]pyrrolidin-3-one
SMILESCc1ccsc1CC(=O)N1CCC(=O)C1(C)C
InChIInChI=1S/C13H17NO2S/c1-9-5-7-17-10(9)8-12(16)14-6-4-11(15)13(14,2)3/h5,7H,4,6,8H2,1-3H3
InChIKeyYJGCOAOCXBIBGU-UHFFFAOYSA-N
MW251.35 g/mol
LogP2.18
Rot. Bonds2

About 2,2-dimethyl-1-[2-(3-methylthiophen-2-yl)acetyl]pyrrolidin-3-one

2,2-dimethyl-1-[2-(3-methylthiophen-2-yl)acetyl]pyrrolidin-3-one (PubChem CID 115275166) has the molecular formula C13H17NO2S and a molecular weight of 251.35 g/mol. Its IUPAC name is 2,2-dimethyl-1-[2-(3-methylthiophen-2-yl)acetyl]pyrrolidin-3-one.

Molecular Properties

Compound Name2,2-dimethyl-1-[2-(3-methylthiophen-2-yl)acetyl]pyrrolidin-3-one
PubChem CID115275166
Molecular FormulaC13H17NO2S
Molecular Weight251.35 g/mol
Exact Mass251.10
IUPAC Name2,2-dimethyl-1-[2-(3-methylthiophen-2-yl)acetyl]pyrrolidin-3-one
SMILESCc1ccsc1CC(=O)N1CCC(=O)C1(C)C
InChIInChI=1S/C13H17NO2S/c1-9-5-7-17-10(9)8-12(16)14-6-4-11(15)13(14,2)3/h5,7H,4,6,8H2,1-3H3
InChIKeyYJGCOAOCXBIBGU-UHFFFAOYSA-N
XLogP2.18
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-hydroxy-2,2-dimethylpiperidin-1-yl)-2-(3-methylthiophen-2-yl)ethanone
CID 115276231
1-[2-(3-methylthiophen-2-yl)acetyl]piperidin-3-one
CID 115277128
1-(2-methylpiperazin-1-yl)-2-(3-methylthiophen-2-yl)ethanone
CID 115273030
N-methyl-2-(3-methylthiophen-2-yl)acetamide
CID 67628204
2-[(3-methylthiophen-2-yl)methyl]prop-2-enoic acid
CID 116866302
1-[2-(aminomethyl)-2-methylpyrrolidin-1-yl]-3-(3-methylthiophen-2-yl)propan-1-one
CID 115270597
3-(3-methylthiophen-2-yl)-1-piperazin-1-ylpropan-1-one
CID 82511099
(2-ethoxy-2-oxoethyl) 2-(3-methylthiophen-2-yl)acetate
CID 54165480
1-amino-N-methyl-N-[(3-methylthiophen-2-yl)methyl]cyclopropane-1-carboxamide;hydrochloride
CID 119689266
2,2-dimethyl-1-[(3-methylthiophen-2-yl)methyl]piperazine
CID 65460707
1-[2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]acetyl]imidazolidin-2-one
CID 56809947
4-(3-methylthiophen-2-yl)butan-2-one
CID 11041114

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-[2-(3-methylthiophen-2-yl)acetyl]pyrrolidin-3-one?
The IUPAC name of 2,2-dimethyl-1-[2-(3-methylthiophen-2-yl)acetyl]pyrrolidin-3-one (CID 115275166) is 2,2-dimethyl-1-[2-(3-methylthiophen-2-yl)acetyl]pyrrolidin-3-one.
What is the SMILES notation for 2,2-dimethyl-1-[2-(3-methylthiophen-2-yl)acetyl]pyrrolidin-3-one?
The canonical SMILES for 2,2-dimethyl-1-[2-(3-methylthiophen-2-yl)acetyl]pyrrolidin-3-one is Cc1ccsc1CC(=O)N1CCC(=O)C1(C)C.
What is the InChIKey of 2,2-dimethyl-1-[2-(3-methylthiophen-2-yl)acetyl]pyrrolidin-3-one?
The InChIKey is YJGCOAOCXBIBGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2S/c1-9-5-7-17-10(9)8-12(16)14-6-4-11(15)13(14,2)3/h5,7H,4,6,8H2,1-3H3.
What are the key properties of 2,2-dimethyl-1-[2-(3-methylthiophen-2-yl)acetyl]pyrrolidin-3-one?
2,2-dimethyl-1-[2-(3-methylthiophen-2-yl)acetyl]pyrrolidin-3-one has a molecular weight of 251.35 g/mol, XLogP of 2.18, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-[2-(3-methylthiophen-2-yl)acetyl]pyrrolidin-3-one is sourced from PubChem (CID 115275166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).