[1-[3,5-bis(oxiran-2-ylmethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] acetate

C14H19N3O8 — CID 57021521

IUPAC[1-[3,5-bis(oxiran-2-ylmethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] acetate
SMILESCC(=O)OC(C(C)O)n1c(=O)n(CC2CO2)c(=O)n(CC2CO2)c1=O
InChIInChI=1S/C14H19N3O8/c1-7(18)11(25-8(2)19)17-13(21)15(3-9-5-23-9)12(20)16(14(17)22)4-10-6-24-10/h7,9-11,18H,3-6H2,1-2H3
InChIKeySMQUHJLYIFRYLZ-UHFFFAOYSA-N
MW357.32 g/mol
LogP-2.59
Rot. Bonds7

About [1-[3,5-bis(oxiran-2-ylmethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] acetate

[1-[3,5-bis(oxiran-2-ylmethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] acetate (PubChem CID 57021521) has the molecular formula C14H19N3O8 and a molecular weight of 357.32 g/mol. Its IUPAC name is [1-[3,5-bis(oxiran-2-ylmethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] acetate.

Molecular Properties

Compound Name[1-[3,5-bis(oxiran-2-ylmethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] acetate
PubChem CID57021521
Molecular FormulaC14H19N3O8
Molecular Weight357.32 g/mol
Exact Mass357.12
IUPAC Name[1-[3,5-bis(oxiran-2-ylmethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] acetate
SMILESCC(=O)OC(C(C)O)n1c(=O)n(CC2CO2)c(=O)n(CC2CO2)c1=O
InChIInChI=1S/C14H19N3O8/c1-7(18)11(25-8(2)19)17-13(21)15(3-9-5-23-9)12(20)16(14(17)22)4-10-6-24-10/h7,9-11,18H,3-6H2,1-2H3
InChIKeySMQUHJLYIFRYLZ-UHFFFAOYSA-N
XLogP-2.59
TPSA137.59 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.32
LogP ≤ 5-2.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[3,5-bis(oxiran-2-ylmethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] acetate?
The IUPAC name of [1-[3,5-bis(oxiran-2-ylmethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] acetate (CID 57021521) is [1-[3,5-bis(oxiran-2-ylmethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] acetate.
What is the SMILES notation for [1-[3,5-bis(oxiran-2-ylmethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] acetate?
The canonical SMILES for [1-[3,5-bis(oxiran-2-ylmethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] acetate is CC(=O)OC(C(C)O)n1c(=O)n(CC2CO2)c(=O)n(CC2CO2)c1=O.
What is the InChIKey of [1-[3,5-bis(oxiran-2-ylmethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] acetate?
The InChIKey is SMQUHJLYIFRYLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O8/c1-7(18)11(25-8(2)19)17-13(21)15(3-9-5-23-9)12(20)16(14(17)22)4-10-6-24-10/h7,9-11,18H,3-6H2,1-2H3.
What are the key properties of [1-[3,5-bis(oxiran-2-ylmethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] acetate?
[1-[3,5-bis(oxiran-2-ylmethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] acetate has a molecular weight of 357.32 g/mol, XLogP of -2.59, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3,5-bis(oxiran-2-ylmethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] acetate is sourced from PubChem (CID 57021521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).