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

C12H17NO2S — CID 102738389

IUPAC1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-thiophen-3-ylethanone
SMILESCC1CCN(C(=O)Cc2ccsc2)C1CO
InChIInChI=1S/C12H17NO2S/c1-9-2-4-13(11(9)7-14)12(15)6-10-3-5-16-8-10/h3,5,8-9,11,14H,2,4,6-7H2,1H3
InChIKeyBPMLJIFZQHLGFN-UHFFFAOYSA-N
MW239.34 g/mol
LogP1.52
Rot. Bonds3

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

1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-thiophen-3-ylethanone (PubChem CID 102738389) has the molecular formula C12H17NO2S and a molecular weight of 239.34 g/mol. Its IUPAC name is 1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-thiophen-3-ylethanone.

Molecular Properties

Compound Name1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-thiophen-3-ylethanone
PubChem CID102738389
Molecular FormulaC12H17NO2S
Molecular Weight239.34 g/mol
Exact Mass239.10
IUPAC Name1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-thiophen-3-ylethanone
SMILESCC1CCN(C(=O)Cc2ccsc2)C1CO
InChIInChI=1S/C12H17NO2S/c1-9-2-4-13(11(9)7-14)12(15)6-10-3-5-16-8-10/h3,5,8-9,11,14H,2,4,6-7H2,1H3
InChIKeyBPMLJIFZQHLGFN-UHFFFAOYSA-N
XLogP1.52
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 ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-oxopropyl]thiophene-3-carboxamide
CID 102738090
2-methyl-1-(2-thiophen-3-ylacetyl)piperidine-4-carboxylic acid
CID 106742061
tert-butyl (2S)-1-(2-thiophen-3-ylacetyl)pyrrolidine-2-carboxylate
CID 81003519
1-(2-methylpiperazin-1-yl)-2-thiophen-3-ylethanone;hydrochloride
CID 71639491
1-[(3aS,6aS)-1-[2-(dimethylamino)ethyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-thiophen-3-ylethanone
CID 97458892
1-(2-thiophen-3-ylacetyl)pyrrolidine-2-carbaldehyde
CID 86196085
1-[(3R)-3-(hydroxymethyl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone
CID 94407469
1-[3-(hydroxymethyl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone
CID 62349580
tert-butyl (3S)-3-methyl-4-(2-thiophen-3-ylacetyl)piperazine-1-carboxylate
CID 97176946
1-[2-(chloromethyl)pyrrolidin-1-yl]-2-thiophen-3-ylethanone
CID 63394541
1-[(3R)-3-methylpiperazin-1-yl]-2-thiophen-3-ylethanone
CID 81427853
(3S,6R)-6-methyl-1-(2-thiophen-3-ylacetyl)piperidine-3-carboxamide
CID 94200571

Frequently Asked Questions

What is the IUPAC name of 1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-thiophen-3-ylethanone?
The IUPAC name of 1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-thiophen-3-ylethanone (CID 102738389) is 1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-thiophen-3-ylethanone.
What is the SMILES notation for 1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-thiophen-3-ylethanone?
The canonical SMILES for 1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-thiophen-3-ylethanone is CC1CCN(C(=O)Cc2ccsc2)C1CO.
What is the InChIKey of 1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-thiophen-3-ylethanone?
The InChIKey is BPMLJIFZQHLGFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2S/c1-9-2-4-13(11(9)7-14)12(15)6-10-3-5-16-8-10/h3,5,8-9,11,14H,2,4,6-7H2,1H3.
What are the key properties of 1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-thiophen-3-ylethanone?
1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-thiophen-3-ylethanone has a molecular weight of 239.34 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-2-thiophen-3-ylethanone is sourced from PubChem (CID 102738389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).