ethyl 2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoacetate

C10H17NO5S — CID 3774716

IUPACethyl 2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoacetate
SMILESCCOC(=O)C(=O)N(CC)C1CCS(=O)(=O)C1
InChIInChI=1S/C10H17NO5S/c1-3-11(9(12)10(13)16-4-2)8-5-6-17(14,15)7-8/h8H,3-7H2,1-2H3
InChIKeyYIIXKHGEJOZSMV-UHFFFAOYSA-N
MW263.31 g/mol
LogP-0.41
Rot. Bonds3

About ethyl 2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoacetate

ethyl 2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoacetate (PubChem CID 3774716) has the molecular formula C10H17NO5S and a molecular weight of 263.31 g/mol. Its IUPAC name is ethyl 2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoacetate
PubChem CID3774716
Molecular FormulaC10H17NO5S
Molecular Weight263.31 g/mol
Exact Mass263.08
IUPAC Nameethyl 2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoacetate
SMILESCCOC(=O)C(=O)N(CC)C1CCS(=O)(=O)C1
InChIInChI=1S/C10H17NO5S/c1-3-11(9(12)10(13)16-4-2)8-5-6-17(14,15)7-8/h8H,3-7H2,1-2H3
InChIKeyYIIXKHGEJOZSMV-UHFFFAOYSA-N
XLogP-0.41
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.31
LogP ≤ 5-0.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoacetate?
The IUPAC name of ethyl 2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoacetate (CID 3774716) is ethyl 2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoacetate?
The canonical SMILES for ethyl 2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoacetate is CCOC(=O)C(=O)N(CC)C1CCS(=O)(=O)C1.
What is the InChIKey of ethyl 2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoacetate?
The InChIKey is YIIXKHGEJOZSMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO5S/c1-3-11(9(12)10(13)16-4-2)8-5-6-17(14,15)7-8/h8H,3-7H2,1-2H3.
What are the key properties of ethyl 2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoacetate?
ethyl 2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoacetate has a molecular weight of 263.31 g/mol, XLogP of -0.41, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoacetate is sourced from PubChem (CID 3774716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).