1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2-thiophen-3-ylethanone

C13H20N2O2S — CID 66053718

IUPAC1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2-thiophen-3-ylethanone
SMILESCN(C)CC1CC(O)CN1C(=O)Cc1ccsc1
InChIInChI=1S/C13H20N2O2S/c1-14(2)7-11-6-12(16)8-15(11)13(17)5-10-3-4-18-9-10/h3-4,9,11-12,16H,5-8H2,1-2H3
InChIKeyXYUCBVYMHFSKJW-UHFFFAOYSA-N
MW268.38 g/mol
LogP0.81
Rot. Bonds4

About 1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2-thiophen-3-ylethanone

1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2-thiophen-3-ylethanone (PubChem CID 66053718) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2-thiophen-3-ylethanone.

Molecular Properties

Compound Name1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2-thiophen-3-ylethanone
PubChem CID66053718
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2-thiophen-3-ylethanone
SMILESCN(C)CC1CC(O)CN1C(=O)Cc1ccsc1
InChIInChI=1S/C13H20N2O2S/c1-14(2)7-11-6-12(16)8-15(11)13(17)5-10-3-4-18-9-10/h3-4,9,11-12,16H,5-8H2,1-2H3
InChIKeyXYUCBVYMHFSKJW-UHFFFAOYSA-N
XLogP0.81
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4R,4aS,7aS)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-thiophen-3-ylethanone
CID 97420748
1-[(4S,4aS,7aS)-6-ethyl-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-thiophen-3-ylethanone
CID 97421627
1-[(4S,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-thiophen-3-ylethanone
CID 97421653
1-[(3R,3aS,7aR)-3-(dimethylamino)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-thiophen-3-ylethanone
CID 97460279
1-[(4aR,7aS)-4-propan-2-yl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-2-thiophen-3-ylethanone
CID 97508940
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-(3-(Cyclopropylmethoxy)pyrrolidin-1-yl)-2-(thiophen-3-yl)ethanone
CID 121197565
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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2-thiophen-3-ylethanone?
The IUPAC name of 1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2-thiophen-3-ylethanone (CID 66053718) is 1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2-thiophen-3-ylethanone.
What is the SMILES notation for 1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2-thiophen-3-ylethanone?
The canonical SMILES for 1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2-thiophen-3-ylethanone is CN(C)CC1CC(O)CN1C(=O)Cc1ccsc1.
What is the InChIKey of 1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2-thiophen-3-ylethanone?
The InChIKey is XYUCBVYMHFSKJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-14(2)7-11-6-12(16)8-15(11)13(17)5-10-3-4-18-9-10/h3-4,9,11-12,16H,5-8H2,1-2H3.
What are the key properties of 1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2-thiophen-3-ylethanone?
1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2-thiophen-3-ylethanone has a molecular weight of 268.38 g/mol, XLogP of 0.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]-2-thiophen-3-ylethanone is sourced from PubChem (CID 66053718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).