methyl 2-[3-(2-methoxyethoxymethyl)-5-(2-methoxy-2-oxoethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]acetate

C13H19N3O9 — CID 176792946

IUPACmethyl 2-[3-(2-methoxyethoxymethyl)-5-(2-methoxy-2-oxoethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]acetate
SMILESCOCCOCn1c(=O)n(CC(=O)OC)c(=O)n(CC(=O)OC)c1=O
InChIInChI=1S/C13H19N3O9/c1-22-4-5-25-8-16-12(20)14(6-9(17)23-2)11(19)15(13(16)21)7-10(18)24-3/h4-8H2,1-3H3
InChIKeyWFNQRRCWTIFYPA-UHFFFAOYSA-N
MW361.31 g/mol
LogP-2.86
Rot. Bonds9

About methyl 2-[3-(2-methoxyethoxymethyl)-5-(2-methoxy-2-oxoethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]acetate

methyl 2-[3-(2-methoxyethoxymethyl)-5-(2-methoxy-2-oxoethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]acetate (PubChem CID 176792946) has the molecular formula C13H19N3O9 and a molecular weight of 361.31 g/mol. Its IUPAC name is methyl 2-[3-(2-methoxyethoxymethyl)-5-(2-methoxy-2-oxoethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-(2-methoxyethoxymethyl)-5-(2-methoxy-2-oxoethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]acetate
PubChem CID176792946
Molecular FormulaC13H19N3O9
Molecular Weight361.31 g/mol
Exact Mass361.11
IUPAC Namemethyl 2-[3-(2-methoxyethoxymethyl)-5-(2-methoxy-2-oxoethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]acetate
SMILESCOCCOCn1c(=O)n(CC(=O)OC)c(=O)n(CC(=O)OC)c1=O
InChIInChI=1S/C13H19N3O9/c1-22-4-5-25-8-16-12(20)14(6-9(17)23-2)11(19)15(13(16)21)7-10(18)24-3/h4-8H2,1-3H3
InChIKeyWFNQRRCWTIFYPA-UHFFFAOYSA-N
XLogP-2.86
TPSA137.06 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.31
LogP ≤ 5-2.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(2-methoxyethoxymethyl)-5-(2-methoxy-2-oxoethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]acetate?
The IUPAC name of methyl 2-[3-(2-methoxyethoxymethyl)-5-(2-methoxy-2-oxoethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]acetate (CID 176792946) is methyl 2-[3-(2-methoxyethoxymethyl)-5-(2-methoxy-2-oxoethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]acetate.
What is the SMILES notation for methyl 2-[3-(2-methoxyethoxymethyl)-5-(2-methoxy-2-oxoethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]acetate?
The canonical SMILES for methyl 2-[3-(2-methoxyethoxymethyl)-5-(2-methoxy-2-oxoethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]acetate is COCCOCn1c(=O)n(CC(=O)OC)c(=O)n(CC(=O)OC)c1=O.
What is the InChIKey of methyl 2-[3-(2-methoxyethoxymethyl)-5-(2-methoxy-2-oxoethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]acetate?
The InChIKey is WFNQRRCWTIFYPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O9/c1-22-4-5-25-8-16-12(20)14(6-9(17)23-2)11(19)15(13(16)21)7-10(18)24-3/h4-8H2,1-3H3.
What are the key properties of methyl 2-[3-(2-methoxyethoxymethyl)-5-(2-methoxy-2-oxoethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]acetate?
methyl 2-[3-(2-methoxyethoxymethyl)-5-(2-methoxy-2-oxoethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]acetate has a molecular weight of 361.31 g/mol, XLogP of -2.86, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(2-methoxyethoxymethyl)-5-(2-methoxy-2-oxoethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]acetate is sourced from PubChem (CID 176792946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).