1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-4-thiophen-2-ylbutan-1-one

C14H21NO2S — CID 113268887

IUPAC1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-4-thiophen-2-ylbutan-1-one
SMILESO=C(CCCc1cccs1)N1CCC(CCO)C1
InChIInChI=1S/C14H21NO2S/c16-9-7-12-6-8-15(11-12)14(17)5-1-3-13-4-2-10-18-13/h2,4,10,12,16H,1,3,5-9,11H2
InChIKeyUBXVCLWOYOCFLN-UHFFFAOYSA-N
MW267.39 g/mol
LogP2.30
Rot. Bonds6

About 1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-4-thiophen-2-ylbutan-1-one

1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-4-thiophen-2-ylbutan-1-one (PubChem CID 113268887) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is 1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-4-thiophen-2-ylbutan-1-one.

Molecular Properties

Compound Name1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-4-thiophen-2-ylbutan-1-one
PubChem CID113268887
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC Name1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-4-thiophen-2-ylbutan-1-one
SMILESO=C(CCCc1cccs1)N1CCC(CCO)C1
InChIInChI=1S/C14H21NO2S/c16-9-7-12-6-8-15(11-12)14(17)5-1-3-13-4-2-10-18-13/h2,4,10,12,16H,1,3,5-9,11H2
InChIKeyUBXVCLWOYOCFLN-UHFFFAOYSA-N
XLogP2.30
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(aminomethyl)pyrrolidin-1-yl]-6-thiophen-2-ylhexan-1-one
CID 119484105
1-(3-chloro-4-methylpiperidin-1-yl)-4-thiophen-2-ylbutan-1-one
CID 102961373
1-(4-amino-3-ethylpiperidin-1-yl)-4-thiophen-2-ylbutan-1-one
CID 81457987
1-[(3R)-3-aminopyrrolidin-1-yl]-3-thiophen-2-ylpropan-1-one;hydrochloride
CID 119410848
N-[4-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-4-oxobutyl]thiophene-2-carboxamide
CID 115775139
1-[3-(hydroxymethyl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 43422310
1-(2-methylmorpholin-4-yl)-4-thiophen-2-ylbutan-1-one
CID 47016281
3-methyl-1-(4-thiophen-2-ylbutanoyl)piperidin-4-one
CID 114499910
N-[[1-(4-thiophen-2-ylbutanoyl)piperidin-3-yl]methyl]thiophene-2-sulfonamide
CID 45252310
1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 72849026
1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 95355874
1-[(3S)-3-anilinopiperidin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 42216952

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-4-thiophen-2-ylbutan-1-one?
The IUPAC name of 1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-4-thiophen-2-ylbutan-1-one (CID 113268887) is 1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-4-thiophen-2-ylbutan-1-one.
What is the SMILES notation for 1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-4-thiophen-2-ylbutan-1-one?
The canonical SMILES for 1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-4-thiophen-2-ylbutan-1-one is O=C(CCCc1cccs1)N1CCC(CCO)C1.
What is the InChIKey of 1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-4-thiophen-2-ylbutan-1-one?
The InChIKey is UBXVCLWOYOCFLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S/c16-9-7-12-6-8-15(11-12)14(17)5-1-3-13-4-2-10-18-13/h2,4,10,12,16H,1,3,5-9,11H2.
What are the key properties of 1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-4-thiophen-2-ylbutan-1-one?
1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-4-thiophen-2-ylbutan-1-one has a molecular weight of 267.39 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-4-thiophen-2-ylbutan-1-one is sourced from PubChem (CID 113268887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).