[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate

C14H20N2O6S — CID 5094473

IUPAC[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
SMILESCCN(C(=O)COC(=O)c1c(C)noc1C)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H20N2O6S/c1-4-16(11-5-6-23(19,20)8-11)12(17)7-21-14(18)13-9(2)15-22-10(13)3/h11H,4-8H2,1-3H3
InChIKeyLYFRYBINQPWZIY-UHFFFAOYSA-N
MW344.39 g/mol
LogP0.48
Rot. Bonds5

About [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate

[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate (PubChem CID 5094473) has the molecular formula C14H20N2O6S and a molecular weight of 344.39 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
PubChem CID5094473
Molecular FormulaC14H20N2O6S
Molecular Weight344.39 g/mol
Exact Mass344.10
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
SMILESCCN(C(=O)COC(=O)c1c(C)noc1C)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H20N2O6S/c1-4-16(11-5-6-23(19,20)8-11)12(17)7-21-14(18)13-9(2)15-22-10(13)3/h11H,4-8H2,1-3H3
InChIKeyLYFRYBINQPWZIY-UHFFFAOYSA-N
XLogP0.48
TPSA106.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate (CID 5094473) is [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate is CCN(C(=O)COC(=O)c1c(C)noc1C)C1CCS(=O)(=O)C1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
The InChIKey is LYFRYBINQPWZIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O6S/c1-4-16(11-5-6-23(19,20)8-11)12(17)7-21-14(18)13-9(2)15-22-10(13)3/h11H,4-8H2,1-3H3.
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate?
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate has a molecular weight of 344.39 g/mol, XLogP of 0.48, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 5094473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).