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

C12H15N3O9 — CID 102009465

IUPACmethyl 2-[3,5-bis(2-methoxy-2-oxoethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]acetate
SMILESCOC(=O)Cn1c(=O)n(CC(=O)OC)c(=O)n(CC(=O)OC)c1=O
InChIInChI=1S/C12H15N3O9/c1-22-7(16)4-13-10(19)14(5-8(17)23-2)12(21)15(11(13)20)6-9(18)24-3/h4-6H2,1-3H3
InChIKeyLEKWQFRKJJSYHT-UHFFFAOYSA-N
MW345.26 g/mol
LogP-3.31
Rot. Bonds6

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

methyl 2-[3,5-bis(2-methoxy-2-oxoethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]acetate (PubChem CID 102009465) has the molecular formula C12H15N3O9 and a molecular weight of 345.26 g/mol. Its IUPAC name is methyl 2-[3,5-bis(2-methoxy-2-oxoethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[3,5-bis(2-methoxy-2-oxoethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]acetate
PubChem CID102009465
Molecular FormulaC12H15N3O9
Molecular Weight345.26 g/mol
Exact Mass345.08
IUPAC Namemethyl 2-[3,5-bis(2-methoxy-2-oxoethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]acetate
SMILESCOC(=O)Cn1c(=O)n(CC(=O)OC)c(=O)n(CC(=O)OC)c1=O
InChIInChI=1S/C12H15N3O9/c1-22-7(16)4-13-10(19)14(5-8(17)23-2)12(21)15(11(13)20)6-9(18)24-3/h4-6H2,1-3H3
InChIKeyLEKWQFRKJJSYHT-UHFFFAOYSA-N
XLogP-3.31
TPSA144.90 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.26
LogP ≤ 5-3.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl 2-[3,5-bis(2-methoxy-2-oxoethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]acetate with MolForge

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Related Compounds

(2,4,6-Trioxo-1,3,5-triazinane-1,3,5-triyl)tri(ethane-2,1-diyl) triacetate
CID 21535324
Ethyl 2-[3,5-bis(2-ethoxy-2-oxoethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]acetate
CID 14956737
Ethyl 2-[3-(2-ethoxy-2-oxoethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]acetate
CID 15129117
Ethyl 2-[methyl(morpholine-4-carbonyl)amino]acetate
CID 10014074
2,4,6-Trioxo-1,3,5-triazine-1,3,5(2H,4H,6H)-triacetic acid
CID 12558383
1,3,5-Tricarbomethoxymethylhexahydro-1,3,5-triazine
CID 13620617
Methyl 2-(2,4,6-trioxo-1,3,5-triazinan-1-yl)acetate
CID 22902685
Methyl 2-[[ethoxycarbonyl(methyl)carbamoyl]-formylamino]acetate
CID 22927241
2-(3,5-Dimethyl-2,4,6-trioxo-1,3,5-triazinan-1-yl)acetic acid
CID 23083495
2-(3,5-Diethyl-2,4,6-trioxo-1,3,5-triazinan-1-yl)acetic acid
CID 59104679
Methyl 5-ethyl-4,6-dioxo-1,3,5-triazinane-2-carboxylate
CID 70331559
2-[3-(Carboxymethyl)-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]acetic acid
CID 85833273

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3,5-bis(2-methoxy-2-oxoethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]acetate?
The IUPAC name of methyl 2-[3,5-bis(2-methoxy-2-oxoethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]acetate (CID 102009465) is methyl 2-[3,5-bis(2-methoxy-2-oxoethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]acetate.
What is the SMILES notation for methyl 2-[3,5-bis(2-methoxy-2-oxoethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]acetate?
The canonical SMILES for methyl 2-[3,5-bis(2-methoxy-2-oxoethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]acetate is COC(=O)Cn1c(=O)n(CC(=O)OC)c(=O)n(CC(=O)OC)c1=O.
What is the InChIKey of methyl 2-[3,5-bis(2-methoxy-2-oxoethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]acetate?
The InChIKey is LEKWQFRKJJSYHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O9/c1-22-7(16)4-13-10(19)14(5-8(17)23-2)12(21)15(11(13)20)6-9(18)24-3/h4-6H2,1-3H3.
What are the key properties of methyl 2-[3,5-bis(2-methoxy-2-oxoethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]acetate?
methyl 2-[3,5-bis(2-methoxy-2-oxoethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]acetate has a molecular weight of 345.26 g/mol, XLogP of -3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3,5-bis(2-methoxy-2-oxoethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]acetate is sourced from PubChem (CID 102009465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).