1-[2-(hydroxymethyl)-2-methylpyrrolidin-1-yl]-2-thiophen-3-ylethanone

C12H17NO2S — CID 71830253

IUPAC1-[2-(hydroxymethyl)-2-methylpyrrolidin-1-yl]-2-thiophen-3-ylethanone
SMILESCC1(CO)CCCN1C(=O)Cc1ccsc1
InChIInChI=1S/C12H17NO2S/c1-12(9-14)4-2-5-13(12)11(15)7-10-3-6-16-8-10/h3,6,8,14H,2,4-5,7,9H2,1H3
InChIKeyNLDGYQKQSQYFME-UHFFFAOYSA-N
MW239.34 g/mol
LogP1.66
Rot. Bonds3

About 1-[2-(hydroxymethyl)-2-methylpyrrolidin-1-yl]-2-thiophen-3-ylethanone

1-[2-(hydroxymethyl)-2-methylpyrrolidin-1-yl]-2-thiophen-3-ylethanone (PubChem CID 71830253) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is 1-[2-(hydroxymethyl)-2-methylpyrrolidin-1-yl]-2-thiophen-3-ylethanone.

Molecular Properties

Compound Name1-[2-(hydroxymethyl)-2-methylpyrrolidin-1-yl]-2-thiophen-3-ylethanone
PubChem CID71830253
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Name1-[2-(hydroxymethyl)-2-methylpyrrolidin-1-yl]-2-thiophen-3-ylethanone
SMILESCC1(CO)CCCN1C(=O)Cc1ccsc1
InChIInChI=1S/C12H17NO2S/c1-12(9-14)4-2-5-13(12)11(15)7-10-3-6-16-8-10/h3,6,8,14H,2,4-5,7,9H2,1H3
InChIKeyNLDGYQKQSQYFME-UHFFFAOYSA-N
XLogP1.66
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.34
LogP ≤ 51.66
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-(Cyclopropylmethyl)-2-(hydroxymethyl)-1-pyrrolidinyl]-2-(2-thienyl)-1-ethanone
CID 86771533
1-[2-Benzyl-2-(hydroxymethyl)-1-pyrrolidinyl]-2-(2-thienyl)-1-ethanone
CID 86771540
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
1-[(4S)-4-hydroxy-1-azaspiro[4.4]nonan-1-yl]-3-thiophen-3-ylpropan-1-one
CID 164635147
tert-butyl-[(2R)-1-hydroxy-3-thiophen-3-ylpropan-2-yl]carbamic acid
CID 69299006
6-Hydroxy-1-(2-thiophen-3-ylethyl)piperidin-2-one
CID 123598926
4-Hydroxy-1-pyrrolidin-1-yl-3-thiophen-3-ylbutan-1-one
CID 143270155
(2S)-1-(2-thiophen-3-ylacetyl)pyrrolidine-2-carboxylic acid
CID 10561979

Frequently Asked Questions

What is the IUPAC name of 1-[2-(hydroxymethyl)-2-methylpyrrolidin-1-yl]-2-thiophen-3-ylethanone?
The IUPAC name of 1-[2-(hydroxymethyl)-2-methylpyrrolidin-1-yl]-2-thiophen-3-ylethanone (CID 71830253) is 1-[2-(hydroxymethyl)-2-methylpyrrolidin-1-yl]-2-thiophen-3-ylethanone.
What is the SMILES notation for 1-[2-(hydroxymethyl)-2-methylpyrrolidin-1-yl]-2-thiophen-3-ylethanone?
The canonical SMILES for 1-[2-(hydroxymethyl)-2-methylpyrrolidin-1-yl]-2-thiophen-3-ylethanone is CC1(CO)CCCN1C(=O)Cc1ccsc1.
What is the InChIKey of 1-[2-(hydroxymethyl)-2-methylpyrrolidin-1-yl]-2-thiophen-3-ylethanone?
The InChIKey is NLDGYQKQSQYFME-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-12(9-14)4-2-5-13(12)11(15)7-10-3-6-16-8-10/h3,6,8,14H,2,4-5,7,9H2,1H3.
What are the key properties of 1-[2-(hydroxymethyl)-2-methylpyrrolidin-1-yl]-2-thiophen-3-ylethanone?
1-[2-(hydroxymethyl)-2-methylpyrrolidin-1-yl]-2-thiophen-3-ylethanone has a molecular weight of 239.34 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(hydroxymethyl)-2-methylpyrrolidin-1-yl]-2-thiophen-3-ylethanone is sourced from PubChem (CID 71830253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).