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

C9H15NO5S — CID 3720858

IUPACethyl 2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoacetate
SMILESCCOC(=O)C(=O)N(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H15NO5S/c1-3-15-9(12)8(11)10(2)7-4-5-16(13,14)6-7/h7H,3-6H2,1-2H3
InChIKeyDVOUEYYMEXUQEK-UHFFFAOYSA-N
MW249.29 g/mol
LogP-0.81
Rot. Bonds2

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

ethyl 2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoacetate (PubChem CID 3720858) has the molecular formula C9H15NO5S and a molecular weight of 249.29 g/mol. Its IUPAC name is ethyl 2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoacetate
PubChem CID3720858
Molecular FormulaC9H15NO5S
Molecular Weight249.29 g/mol
Exact Mass249.07
IUPAC Nameethyl 2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoacetate
SMILESCCOC(=O)C(=O)N(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H15NO5S/c1-3-15-9(12)8(11)10(2)7-4-5-16(13,14)6-7/h7H,3-6H2,1-2H3
InChIKeyDVOUEYYMEXUQEK-UHFFFAOYSA-N
XLogP-0.81
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 5-0.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoacetate
CID 7732470
N,N'-bis(1,1-dioxothiolan-3-yl)-N,N'-dimethylpropanediamide
CID 108949171
ethyl N-(dimethylamino)-N-[(3S)-1,1-dioxothiolan-3-yl]carbamate
CID 99976652
ethyl N-(dimethylamino)-N-[(3R)-1,1-dioxothiolan-3-yl]carbamate
CID 99976651
1,3-bis(1,1-dioxothiolan-3-yl)-1,3-dimethylurea
CID 108989373
N',N'-dibutyl-N-(1,1-dioxothiolan-3-yl)-N-methyloxamide
CID 108524532
2-amino-N-(1,1-dioxothiolan-3-yl)-N,3-dimethylpentanamide
CID 43648743
N-(1,1-dioxothiolan-3-yl)-N,3,3-trimethylbutanamide
CID 110755793
N-(1,1-dioxothiolan-3-yl)-N,3-dimethylbutanamide
CID 3450541
1-[(3R)-1,1-dioxothiolan-3-yl]-1,3,3-trimethylurea
CID 7282876
N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylcarbamothioate
CID 7059128
2-amino-N-(1,1-dioxothiolan-3-yl)-N,3-dimethylpentanamide;hydrochloride
CID 119670187

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoacetate?
The IUPAC name of ethyl 2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoacetate (CID 3720858) is ethyl 2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoacetate?
The canonical SMILES for ethyl 2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoacetate is CCOC(=O)C(=O)N(C)C1CCS(=O)(=O)C1.
What is the InChIKey of ethyl 2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoacetate?
The InChIKey is DVOUEYYMEXUQEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO5S/c1-3-15-9(12)8(11)10(2)7-4-5-16(13,14)6-7/h7H,3-6H2,1-2H3.
What are the key properties of ethyl 2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoacetate?
ethyl 2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoacetate has a molecular weight of 249.29 g/mol, XLogP of -0.81, 2 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)-methylamino]-2-oxoacetate is sourced from PubChem (CID 3720858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).