[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate

C18H25NO6S — CID 24982079

IUPAC[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate
SMILESCc1cc(C)c(OCC(=O)OCC(=O)N(C)C2CCS(=O)(=O)C2)c(C)c1
InChIInChI=1S/C18H25NO6S/c1-12-7-13(2)18(14(3)8-12)25-10-17(21)24-9-16(20)19(4)15-5-6-26(22,23)11-15/h7-8,15H,5-6,9-11H2,1-4H3
InChIKeyZQASHNIUQLUCIZ-UHFFFAOYSA-N
MW383.47 g/mol
LogP1.18
Rot. Bonds6

About [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate

[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate (PubChem CID 24982079) has the molecular formula C18H25NO6S and a molecular weight of 383.47 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate
PubChem CID24982079
Molecular FormulaC18H25NO6S
Molecular Weight383.47 g/mol
Exact Mass383.14
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate
SMILESCc1cc(C)c(OCC(=O)OCC(=O)N(C)C2CCS(=O)(=O)C2)c(C)c1
InChIInChI=1S/C18H25NO6S/c1-12-7-13(2)18(14(3)8-12)25-10-17(21)24-9-16(20)19(4)15-5-6-26(22,23)11-15/h7-8,15H,5-6,9-11H2,1-4H3
InChIKeyZQASHNIUQLUCIZ-UHFFFAOYSA-N
XLogP1.18
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate (CID 24982079) is [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate is Cc1cc(C)c(OCC(=O)OCC(=O)N(C)C2CCS(=O)(=O)C2)c(C)c1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate?
The InChIKey is ZQASHNIUQLUCIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO6S/c1-12-7-13(2)18(14(3)8-12)25-10-17(21)24-9-16(20)19(4)15-5-6-26(22,23)11-15/h7-8,15H,5-6,9-11H2,1-4H3.
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate?
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate has a molecular weight of 383.47 g/mol, XLogP of 1.18, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate is sourced from PubChem (CID 24982079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).