methyl 4-[(1,1-dioxothiolan-3-yl)-ethylamino]-4-oxobutanoate

C11H19NO5S — CID 110755941

IUPACmethyl 4-[(1,1-dioxothiolan-3-yl)-ethylamino]-4-oxobutanoate
SMILESCCN(C(=O)CCC(=O)OC)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H19NO5S/c1-3-12(9-6-7-18(15,16)8-9)10(13)4-5-11(14)17-2/h9H,3-8H2,1-2H3
InChIKeyDYPQVOCDFVWINU-UHFFFAOYSA-N
MW277.34 g/mol
LogP-0.02
Rot. Bonds5

About methyl 4-[(1,1-dioxothiolan-3-yl)-ethylamino]-4-oxobutanoate

methyl 4-[(1,1-dioxothiolan-3-yl)-ethylamino]-4-oxobutanoate (PubChem CID 110755941) has the molecular formula C11H19NO5S and a molecular weight of 277.34 g/mol. Its IUPAC name is methyl 4-[(1,1-dioxothiolan-3-yl)-ethylamino]-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[(1,1-dioxothiolan-3-yl)-ethylamino]-4-oxobutanoate
PubChem CID110755941
Molecular FormulaC11H19NO5S
Molecular Weight277.34 g/mol
Exact Mass277.10
IUPAC Namemethyl 4-[(1,1-dioxothiolan-3-yl)-ethylamino]-4-oxobutanoate
SMILESCCN(C(=O)CCC(=O)OC)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H19NO5S/c1-3-12(9-6-7-18(15,16)8-9)10(13)4-5-11(14)17-2/h9H,3-8H2,1-2H3
InChIKeyDYPQVOCDFVWINU-UHFFFAOYSA-N
XLogP-0.02
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 5-0.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[(1,1-dioxothiolan-3-yl)-ethylamino]-4-oxobutanoate with MolForge

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Related Compounds

methyl 3-[[(3S)-1,1-dioxothiolan-3-yl]-pentanoylamino]propanoate
CID 39884771
5-[(1,1-dioxothiolan-3-yl)-ethylamino]-5-oxopentanoic acid
CID 43399752
N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-(4-methylpiperazin-1-yl)propanamide
CID 109017385
2-bromo-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 63680610
methyl 2-[acetyl-[(3R)-1,1-dioxothiolan-3-yl]amino]acetate
CID 39884592
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[ethyl(methyl)amino]acetamide
CID 60516837
ethyl 2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoacetate
CID 7732470
N-(1,1-dioxothiolan-3-yl)-N-ethyl-4-(4-ethylphenyl)-4-oxobutanamide
CID 134028550
N-(1,1-dioxothiolan-3-yl)-2-(dipropylamino)-N-ethylacetamide
CID 109003505
1-(1,1-dioxothiolan-3-yl)-1,3,3-triethylurea
CID 108989786
2-(dimethylsulfamoylamino)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 112994297
methyl 2-[(1,1-dioxothiolan-3-yl)-(3-methylbutanoyl)amino]acetate
CID 43839665

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1,1-dioxothiolan-3-yl)-ethylamino]-4-oxobutanoate?
The IUPAC name of methyl 4-[(1,1-dioxothiolan-3-yl)-ethylamino]-4-oxobutanoate (CID 110755941) is methyl 4-[(1,1-dioxothiolan-3-yl)-ethylamino]-4-oxobutanoate.
What is the SMILES notation for methyl 4-[(1,1-dioxothiolan-3-yl)-ethylamino]-4-oxobutanoate?
The canonical SMILES for methyl 4-[(1,1-dioxothiolan-3-yl)-ethylamino]-4-oxobutanoate is CCN(C(=O)CCC(=O)OC)C1CCS(=O)(=O)C1.
What is the InChIKey of methyl 4-[(1,1-dioxothiolan-3-yl)-ethylamino]-4-oxobutanoate?
The InChIKey is DYPQVOCDFVWINU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO5S/c1-3-12(9-6-7-18(15,16)8-9)10(13)4-5-11(14)17-2/h9H,3-8H2,1-2H3.
What are the key properties of methyl 4-[(1,1-dioxothiolan-3-yl)-ethylamino]-4-oxobutanoate?
methyl 4-[(1,1-dioxothiolan-3-yl)-ethylamino]-4-oxobutanoate has a molecular weight of 277.34 g/mol, XLogP of -0.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1,1-dioxothiolan-3-yl)-ethylamino]-4-oxobutanoate is sourced from PubChem (CID 110755941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).