ethyl 3-oxo-4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbutanoate

C12H19NO4S — CID 113249316

IUPACethyl 3-oxo-4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbutanoate
SMILESCCOC(=O)CC(=O)CSCC(=O)N1CCCC1
InChIInChI=1S/C12H19NO4S/c1-2-17-12(16)7-10(14)8-18-9-11(15)13-5-3-4-6-13/h2-9H2,1H3
InChIKeyDCJGPJRDYUVBAO-UHFFFAOYSA-N
MW273.35 g/mol
LogP0.86
Rot. Bonds7

About ethyl 3-oxo-4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbutanoate

ethyl 3-oxo-4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbutanoate (PubChem CID 113249316) has the molecular formula C12H19NO4S and a molecular weight of 273.35 g/mol. Its IUPAC name is ethyl 3-oxo-4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbutanoate.

Molecular Properties

Compound Nameethyl 3-oxo-4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbutanoate
PubChem CID113249316
Molecular FormulaC12H19NO4S
Molecular Weight273.35 g/mol
Exact Mass273.10
IUPAC Nameethyl 3-oxo-4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbutanoate
SMILESCCOC(=O)CC(=O)CSCC(=O)N1CCCC1
InChIInChI=1S/C12H19NO4S/c1-2-17-12(16)7-10(14)8-18-9-11(15)13-5-3-4-6-13/h2-9H2,1H3
InChIKeyDCJGPJRDYUVBAO-UHFFFAOYSA-N
XLogP0.86
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.35
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-[2-[(Ethoxycarbonyl)methylthio]ethyl]-2-pyrrolidinone
CID 59747000
1-[2-[(Ethoxycarbonyl)methylthio]propyl]-2-pyrrolidinone
CID 129807225
1-[3-[(Ethoxycarbonyl)methylthio]propyl]-2-pyrrolidone
CID 129807347
Methyl 3-[3-(2-methoxy-5-oxopyrrolidin-1-yl)propylsulfanyl]propanoate
CID 145847574
Methyl 4-[2,5-dioxo-3-(2-oxopropylsulfanyl)pyrrolidin-1-yl]butanoate
CID 146480080
Ethyl 2-(1-methyl-2-oxopyrrolidin-3-yl)sulfanylacetate
CID 60319095
Ethyl 3-oxo-4-(2-oxo-1,3-thiazolidin-3-yl)butanoate
CID 63896662
Methyl 3-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanylbutanoate
CID 64261713
Methyl 3-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbutanoate
CID 64262692
Methyl 3-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanylbutanoate
CID 64264240
Methyl 3-(1-methyl-2-oxopyrrolidin-3-yl)sulfanylbutanoate
CID 64281767
Ethyl [(1-butyl-2,5-dioxopyrrolidin-3-yl)sulfanyl]acetate
CID 71389189

Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbutanoate?
The IUPAC name of ethyl 3-oxo-4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbutanoate (CID 113249316) is ethyl 3-oxo-4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbutanoate.
What is the SMILES notation for ethyl 3-oxo-4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbutanoate?
The canonical SMILES for ethyl 3-oxo-4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbutanoate is CCOC(=O)CC(=O)CSCC(=O)N1CCCC1.
What is the InChIKey of ethyl 3-oxo-4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbutanoate?
The InChIKey is DCJGPJRDYUVBAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4S/c1-2-17-12(16)7-10(14)8-18-9-11(15)13-5-3-4-6-13/h2-9H2,1H3.
What are the key properties of ethyl 3-oxo-4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbutanoate?
ethyl 3-oxo-4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbutanoate has a molecular weight of 273.35 g/mol, XLogP of 0.86, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-4-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbutanoate is sourced from PubChem (CID 113249316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).