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

C13H19NO2S — CID 112626449

IUPAC4-[3-(hydroxymethyl)pyrrolidin-1-yl]-1-thiophen-2-ylbutan-1-one
SMILESO=C(CCCN1CCC(CO)C1)c1cccs1
InChIInChI=1S/C13H19NO2S/c15-10-11-5-7-14(9-11)6-1-3-12(16)13-4-2-8-17-13/h2,4,8,11,15H,1,3,5-7,9-10H2
InChIKeyJHVHQMGVUKOROF-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.03
Rot. Bonds6

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

4-[3-(hydroxymethyl)pyrrolidin-1-yl]-1-thiophen-2-ylbutan-1-one (PubChem CID 112626449) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is 4-[3-(hydroxymethyl)pyrrolidin-1-yl]-1-thiophen-2-ylbutan-1-one.

Molecular Properties

Compound Name4-[3-(hydroxymethyl)pyrrolidin-1-yl]-1-thiophen-2-ylbutan-1-one
PubChem CID112626449
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name4-[3-(hydroxymethyl)pyrrolidin-1-yl]-1-thiophen-2-ylbutan-1-one
SMILESO=C(CCCN1CCC(CO)C1)c1cccs1
InChIInChI=1S/C13H19NO2S/c15-10-11-5-7-14(9-11)6-1-3-12(16)13-4-2-8-17-13/h2,4,8,11,15H,1,3,5-7,9-10H2
InChIKeyJHVHQMGVUKOROF-UHFFFAOYSA-N
XLogP2.03
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-(hydroxymethyl)piperidin-1-yl]-1-thiophen-2-ylbutan-1-one
CID 60688496
4-[3-(2-hydroxyethyl)piperidin-1-yl]-1-thiophen-2-ylbutan-1-one
CID 107228085
4-[3-(dimethylamino)pyrrolidin-1-yl]-1-thiophen-2-ylbutan-1-one
CID 63163843
4-(3-methoxy-4-methylpiperidin-1-yl)-1-thiophen-2-ylbutan-1-one
CID 102960564
2-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-1-thiophen-2-ylethanone
CID 86325588
4-(4-ethylpiperazin-1-yl)-1-thiophen-2-ylbutan-1-one
CID 43229376
2-[3-(hydroxymethyl)azetidin-1-yl]-1-thiophen-2-ylethanone
CID 71650113
1-thiophen-2-yl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butan-1-one
CID 62968235
5-[3-(hydroxymethyl)pyrrolidin-1-yl]pentan-2-one
CID 112626363
3-[3-(hydroxymethyl)pyrrolidin-1-yl]-1-phenylpropan-1-one
CID 112571405
4-(4-butan-2-ylpiperazin-1-yl)-1-thiophen-2-ylbutan-1-one
CID 62773651
4-(4-oxo-4-thiophen-2-ylbutyl)piperazin-2-one
CID 60692143

Frequently Asked Questions

What is the IUPAC name of 4-[3-(hydroxymethyl)pyrrolidin-1-yl]-1-thiophen-2-ylbutan-1-one?
The IUPAC name of 4-[3-(hydroxymethyl)pyrrolidin-1-yl]-1-thiophen-2-ylbutan-1-one (CID 112626449) is 4-[3-(hydroxymethyl)pyrrolidin-1-yl]-1-thiophen-2-ylbutan-1-one.
What is the SMILES notation for 4-[3-(hydroxymethyl)pyrrolidin-1-yl]-1-thiophen-2-ylbutan-1-one?
The canonical SMILES for 4-[3-(hydroxymethyl)pyrrolidin-1-yl]-1-thiophen-2-ylbutan-1-one is O=C(CCCN1CCC(CO)C1)c1cccs1.
What is the InChIKey of 4-[3-(hydroxymethyl)pyrrolidin-1-yl]-1-thiophen-2-ylbutan-1-one?
The InChIKey is JHVHQMGVUKOROF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c15-10-11-5-7-14(9-11)6-1-3-12(16)13-4-2-8-17-13/h2,4,8,11,15H,1,3,5-7,9-10H2.
What are the key properties of 4-[3-(hydroxymethyl)pyrrolidin-1-yl]-1-thiophen-2-ylbutan-1-one?
4-[3-(hydroxymethyl)pyrrolidin-1-yl]-1-thiophen-2-ylbutan-1-one has a molecular weight of 253.37 g/mol, XLogP of 2.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(hydroxymethyl)pyrrolidin-1-yl]-1-thiophen-2-ylbutan-1-one is sourced from PubChem (CID 112626449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).