ethyl 2-[2-(3,4-dimethoxypyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate

C13H20N2O4S — CID 103541690

IUPACethyl 2-[2-(3,4-dimethoxypyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(N2CC(OC)C(OC)C2)n1
InChIInChI=1S/C13H20N2O4S/c1-4-19-12(16)5-9-8-20-13(14-9)15-6-10(17-2)11(7-15)18-3/h8,10-11H,4-7H2,1-3H3
InChIKeyASSHILHWGQTOHB-UHFFFAOYSA-N
MW300.38 g/mol
LogP1.10
Rot. Bonds6

About ethyl 2-[2-(3,4-dimethoxypyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate

ethyl 2-[2-(3,4-dimethoxypyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate (PubChem CID 103541690) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is ethyl 2-[2-(3,4-dimethoxypyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(3,4-dimethoxypyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate
PubChem CID103541690
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Nameethyl 2-[2-(3,4-dimethoxypyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(N2CC(OC)C(OC)C2)n1
InChIInChI=1S/C13H20N2O4S/c1-4-19-12(16)5-9-8-20-13(14-9)15-6-10(17-2)11(7-15)18-3/h8,10-11H,4-7H2,1-3H3
InChIKeyASSHILHWGQTOHB-UHFFFAOYSA-N
XLogP1.10
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-[2-(azepan-1-yl)-1,3-thiazol-4-yl]acetate
CID 80574155
[2-(3,4-dimethoxypyrrolidin-1-yl)-1,3-thiazol-4-yl]methanamine
CID 103540681
ethyl 2-[2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-1,3-thiazol-4-yl]acetate
CID 168662123
ethyl 2-[2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)-1,3-thiazol-4-yl]acetate
CID 80574460
4-(chloromethyl)-2-(3,4-dimethoxypyrrolidin-1-yl)-1,3-thiazole
CID 103536912
ethyl 3-[2-(3,4-dimethylpyrrolidin-1-yl)-1,3-thiazol-4-yl]propanoate
CID 103487842
methyl 2-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-1,3-thiazol-4-yl]acetate
CID 80576427
ethyl 2-[2-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-1,3-thiazol-4-yl]acetate
CID 80576722
ethyl 3-[2-(4-methoxypiperidin-1-yl)-1,3-thiazol-4-yl]propanoate
CID 103486208
ethyl 2-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-1,3-thiazol-4-yl]acetate
CID 80574451
ethyl 2-[2-(2-ethylpiperidin-1-yl)-1,3-thiazol-4-yl]acetate
CID 80574752
methyl 2-[2-(3-methylpyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate
CID 80574515

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(3,4-dimethoxypyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-(3,4-dimethoxypyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate (CID 103541690) is ethyl 2-[2-(3,4-dimethoxypyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-(3,4-dimethoxypyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-(3,4-dimethoxypyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(N2CC(OC)C(OC)C2)n1.
What is the InChIKey of ethyl 2-[2-(3,4-dimethoxypyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate?
The InChIKey is ASSHILHWGQTOHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-4-19-12(16)5-9-8-20-13(14-9)15-6-10(17-2)11(7-15)18-3/h8,10-11H,4-7H2,1-3H3.
What are the key properties of ethyl 2-[2-(3,4-dimethoxypyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-(3,4-dimethoxypyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate has a molecular weight of 300.38 g/mol, XLogP of 1.10, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(3,4-dimethoxypyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 103541690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).