4-(3,4-dimethoxypyrrolidin-1-yl)-1,1-dioxothiolan-3-ol

C10H19NO5S — CID 103536907

IUPAC4-(3,4-dimethoxypyrrolidin-1-yl)-1,1-dioxothiolan-3-ol
SMILESCOC1CN(C2CS(=O)(=O)CC2O)CC1OC
InChIInChI=1S/C10H19NO5S/c1-15-9-3-11(4-10(9)16-2)7-5-17(13,14)6-8(7)12/h7-10,12H,3-6H2,1-2H3
InChIKeyMAQLLSVRXJHSSM-UHFFFAOYSA-N
MW265.33 g/mol
LogP-1.51
Rot. Bonds3

About 4-(3,4-dimethoxypyrrolidin-1-yl)-1,1-dioxothiolan-3-ol

4-(3,4-dimethoxypyrrolidin-1-yl)-1,1-dioxothiolan-3-ol (PubChem CID 103536907) has the molecular formula C10H19NO5S and a molecular weight of 265.33 g/mol. Its IUPAC name is 4-(3,4-dimethoxypyrrolidin-1-yl)-1,1-dioxothiolan-3-ol.

Molecular Properties

Compound Name4-(3,4-dimethoxypyrrolidin-1-yl)-1,1-dioxothiolan-3-ol
PubChem CID103536907
Molecular FormulaC10H19NO5S
Molecular Weight265.33 g/mol
Exact Mass265.10
IUPAC Name4-(3,4-dimethoxypyrrolidin-1-yl)-1,1-dioxothiolan-3-ol
SMILESCOC1CN(C2CS(=O)(=O)CC2O)CC1OC
InChIInChI=1S/C10H19NO5S/c1-15-9-3-11(4-10(9)16-2)7-5-17(13,14)6-8(7)12/h7-10,12H,3-6H2,1-2H3
InChIKeyMAQLLSVRXJHSSM-UHFFFAOYSA-N
XLogP-1.51
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 5-1.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3S,4S)-4-(aziridin-1-yl)-1,1-dioxothiolan-3-ol
CID 6357828
4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,1-dioxothiolan-3-ol
CID 66371342
4-(3-methylpyrrolidin-1-yl)-1,1-dioxothiolan-3-ol
CID 61224263
1,1-dioxo-4-(3-propan-2-ylpyrrolidin-1-yl)thiolan-3-ol
CID 115688453
4-(3,4-dimethoxypyrrolidin-1-yl)pyrrolidin-3-ol
CID 103533926
(3S,4R)-4-morpholin-4-yl-1,1-dioxothiolan-3-ol
CID 6983471
4-[4-(4-methoxyphenyl)piperazin-1-yl]-1,1-dioxothiolan-3-ol
CID 4798798
1-(4-hydroxy-1,1-dioxothiolan-3-yl)-3-methylpyrrolidin-3-ol
CID 103728756
2-(3,4-dimethoxypyrrolidin-1-yl)-4-ethylcyclohexan-1-ol
CID 103537746
4-[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]piperazine-1-carbaldehyde
CID 99976976
4-(4-cyclopentylpiperazin-1-yl)-1,1-dioxothiolan-3-ol
CID 60968587
tert-butyl 4-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]piperazine-1-carboxylate
CID 29105261

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethoxypyrrolidin-1-yl)-1,1-dioxothiolan-3-ol?
The IUPAC name of 4-(3,4-dimethoxypyrrolidin-1-yl)-1,1-dioxothiolan-3-ol (CID 103536907) is 4-(3,4-dimethoxypyrrolidin-1-yl)-1,1-dioxothiolan-3-ol.
What is the SMILES notation for 4-(3,4-dimethoxypyrrolidin-1-yl)-1,1-dioxothiolan-3-ol?
The canonical SMILES for 4-(3,4-dimethoxypyrrolidin-1-yl)-1,1-dioxothiolan-3-ol is COC1CN(C2CS(=O)(=O)CC2O)CC1OC.
What is the InChIKey of 4-(3,4-dimethoxypyrrolidin-1-yl)-1,1-dioxothiolan-3-ol?
The InChIKey is MAQLLSVRXJHSSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO5S/c1-15-9-3-11(4-10(9)16-2)7-5-17(13,14)6-8(7)12/h7-10,12H,3-6H2,1-2H3.
What are the key properties of 4-(3,4-dimethoxypyrrolidin-1-yl)-1,1-dioxothiolan-3-ol?
4-(3,4-dimethoxypyrrolidin-1-yl)-1,1-dioxothiolan-3-ol has a molecular weight of 265.33 g/mol, XLogP of -1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethoxypyrrolidin-1-yl)-1,1-dioxothiolan-3-ol is sourced from PubChem (CID 103536907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).