tert-butyl 2-(3-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl)acetate

C10H15N3O5 — CID 140973149

IUPACtert-butyl 2-(3-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl)acetate
SMILESCn1c(=O)[nH]c(=O)n(CC(=O)OC(C)(C)C)c1=O
InChIInChI=1S/C10H15N3O5/c1-10(2,3)18-6(14)5-13-8(16)11-7(15)12(4)9(13)17/h5H2,1-4H3,(H,11,15,16)
InChIKeyLFWPKAMTUSCGIY-UHFFFAOYSA-N
MW257.25 g/mol
LogP-1.42
Rot. Bonds2

About tert-butyl 2-(3-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl)acetate

tert-butyl 2-(3-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl)acetate (PubChem CID 140973149) has the molecular formula C10H15N3O5 and a molecular weight of 257.25 g/mol. Its IUPAC name is tert-butyl 2-(3-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(3-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl)acetate
PubChem CID140973149
Molecular FormulaC10H15N3O5
Molecular Weight257.25 g/mol
Exact Mass257.10
IUPAC Nametert-butyl 2-(3-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl)acetate
SMILESCn1c(=O)[nH]c(=O)n(CC(=O)OC(C)(C)C)c1=O
InChIInChI=1S/C10H15N3O5/c1-10(2,3)18-6(14)5-13-8(16)11-7(15)12(4)9(13)17/h5H2,1-4H3,(H,11,15,16)
InChIKeyLFWPKAMTUSCGIY-UHFFFAOYSA-N
XLogP-1.42
TPSA103.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 5-1.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-(3-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(3-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl)acetate?
The IUPAC name of tert-butyl 2-(3-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl)acetate (CID 140973149) is tert-butyl 2-(3-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl)acetate.
What is the SMILES notation for tert-butyl 2-(3-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl)acetate?
The canonical SMILES for tert-butyl 2-(3-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl)acetate is Cn1c(=O)[nH]c(=O)n(CC(=O)OC(C)(C)C)c1=O.
What is the InChIKey of tert-butyl 2-(3-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl)acetate?
The InChIKey is LFWPKAMTUSCGIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O5/c1-10(2,3)18-6(14)5-13-8(16)11-7(15)12(4)9(13)17/h5H2,1-4H3,(H,11,15,16).
What are the key properties of tert-butyl 2-(3-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl)acetate?
tert-butyl 2-(3-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl)acetate has a molecular weight of 257.25 g/mol, XLogP of -1.42, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl)acetate is sourced from PubChem (CID 140973149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).