4-hydroxy-1-pyrrolidin-1-yl-3-thiophen-3-ylbutan-1-one

C12H17NO2S — CID 143270155

IUPAC4-hydroxy-1-pyrrolidin-1-yl-3-thiophen-3-ylbutan-1-one
SMILESO=C(CC(CO)c1ccsc1)N1CCCC1
InChIInChI=1S/C12H17NO2S/c14-8-11(10-3-6-16-9-10)7-12(15)13-4-1-2-5-13/h3,6,9,11,14H,1-2,4-5,7-8H2
InChIKeyPVTOGVMTPAKECA-UHFFFAOYSA-N
MW239.34 g/mol
LogP1.84
Rot. Bonds4

About 4-hydroxy-1-pyrrolidin-1-yl-3-thiophen-3-ylbutan-1-one

4-hydroxy-1-pyrrolidin-1-yl-3-thiophen-3-ylbutan-1-one (PubChem CID 143270155) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is 4-hydroxy-1-pyrrolidin-1-yl-3-thiophen-3-ylbutan-1-one.

Molecular Properties

Compound Name4-hydroxy-1-pyrrolidin-1-yl-3-thiophen-3-ylbutan-1-one
PubChem CID143270155
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Name4-hydroxy-1-pyrrolidin-1-yl-3-thiophen-3-ylbutan-1-one
SMILESO=C(CC(CO)c1ccsc1)N1CCCC1
InChIInChI=1S/C12H17NO2S/c14-8-11(10-3-6-16-9-10)7-12(15)13-4-1-2-5-13/h3,6,9,11,14H,1-2,4-5,7-8H2
InChIKeyPVTOGVMTPAKECA-UHFFFAOYSA-N
XLogP1.84
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one
CID 137648267
1-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one
CID 137655034
1-[2-(Hydroxymethyl)-2-propyl-1-pyrrolidinyl]-2-(3-thienyl)-1-ethanone
CID 71830238
1-[2-(Hydroxymethyl)-2-methyl-1-pyrrolidinyl]-2-(3-thienyl)-1-ethanone
CID 71830253
1-[4-[(3S,4S)-4-(hydroxymethyl)pyrrolidin-3-yl]piperidin-1-yl]-2-thiophen-3-ylethanone
CID 91921189
1-[(3S)-3-hydroxypyrrolidin-1-yl]-2-thiophen-3-ylpropan-1-one
CID 71857986
1-[3-(1-Acetylpiperidin-4-YL)-4-(hydroxymethyl)pyrrolidin-1-YL]-2-(thiophen-3-YL)ethan-1-one
CID 132339130
(3,3-dimethylcyclohexyl)-[(3S,4R)-3-(hydroxymethyl)-4-thiophen-3-ylpyrrolidin-1-yl]methanone
CID 136582058
(3R,4R)-4-propyl-1-(2-thiophen-3-ylacetyl)pyrrolidine-3-carboxylic acid
CID 164626450
(3R,4R)-4-propan-2-yl-1-(2-thiophen-3-ylacetyl)pyrrolidine-3-carboxylic acid
CID 164643027
3-Thiophen-3-yl-1-[4-(2,2,2-trifluoro-1-hydroxyethyl)piperidin-1-yl]propan-1-one
CID 112329242
N-cyclopropyl-N-(oxolan-3-ylmethyl)-3-thiophen-3-ylpropanamide
CID 45823873

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-pyrrolidin-1-yl-3-thiophen-3-ylbutan-1-one?
The IUPAC name of 4-hydroxy-1-pyrrolidin-1-yl-3-thiophen-3-ylbutan-1-one (CID 143270155) is 4-hydroxy-1-pyrrolidin-1-yl-3-thiophen-3-ylbutan-1-one.
What is the SMILES notation for 4-hydroxy-1-pyrrolidin-1-yl-3-thiophen-3-ylbutan-1-one?
The canonical SMILES for 4-hydroxy-1-pyrrolidin-1-yl-3-thiophen-3-ylbutan-1-one is O=C(CC(CO)c1ccsc1)N1CCCC1.
What is the InChIKey of 4-hydroxy-1-pyrrolidin-1-yl-3-thiophen-3-ylbutan-1-one?
The InChIKey is PVTOGVMTPAKECA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c14-8-11(10-3-6-16-9-10)7-12(15)13-4-1-2-5-13/h3,6,9,11,14H,1-2,4-5,7-8H2.
What are the key properties of 4-hydroxy-1-pyrrolidin-1-yl-3-thiophen-3-ylbutan-1-one?
4-hydroxy-1-pyrrolidin-1-yl-3-thiophen-3-ylbutan-1-one has a molecular weight of 239.34 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1-pyrrolidin-1-yl-3-thiophen-3-ylbutan-1-one is sourced from PubChem (CID 143270155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).