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

C15H21N3O8 — CID 57267677

IUPAC[3-[3,5-bis(oxiran-2-ylmethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-1-hydroxypropyl] propanoate
SMILESCCC(=O)OC(O)CCn1c(=O)n(CC2CO2)c(=O)n(CC2CO2)c1=O
InChIInChI=1S/C15H21N3O8/c1-2-11(19)26-12(20)3-4-16-13(21)17(5-9-7-24-9)15(23)18(14(16)22)6-10-8-25-10/h9-10,12,20H,2-8H2,1H3
InChIKeyDBXQMDOONNHQGK-UHFFFAOYSA-N
MW371.35 g/mol
LogP-2.37
Rot. Bonds9

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

[3-[3,5-bis(oxiran-2-ylmethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-1-hydroxypropyl] propanoate (PubChem CID 57267677) has the molecular formula C15H21N3O8 and a molecular weight of 371.35 g/mol. Its IUPAC name is [3-[3,5-bis(oxiran-2-ylmethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-1-hydroxypropyl] propanoate.

Molecular Properties

Compound Name[3-[3,5-bis(oxiran-2-ylmethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-1-hydroxypropyl] propanoate
PubChem CID57267677
Molecular FormulaC15H21N3O8
Molecular Weight371.35 g/mol
Exact Mass371.13
IUPAC Name[3-[3,5-bis(oxiran-2-ylmethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-1-hydroxypropyl] propanoate
SMILESCCC(=O)OC(O)CCn1c(=O)n(CC2CO2)c(=O)n(CC2CO2)c1=O
InChIInChI=1S/C15H21N3O8/c1-2-11(19)26-12(20)3-4-16-13(21)17(5-9-7-24-9)15(23)18(14(16)22)6-10-8-25-10/h9-10,12,20H,2-8H2,1H3
InChIKeyDBXQMDOONNHQGK-UHFFFAOYSA-N
XLogP-2.37
TPSA137.59 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.35
LogP ≤ 5-2.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[3,5-bis(oxiran-2-ylmethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-1-hydroxypropyl] propanoate?
The IUPAC name of [3-[3,5-bis(oxiran-2-ylmethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-1-hydroxypropyl] propanoate (CID 57267677) is [3-[3,5-bis(oxiran-2-ylmethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-1-hydroxypropyl] propanoate.
What is the SMILES notation for [3-[3,5-bis(oxiran-2-ylmethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-1-hydroxypropyl] propanoate?
The canonical SMILES for [3-[3,5-bis(oxiran-2-ylmethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-1-hydroxypropyl] propanoate is CCC(=O)OC(O)CCn1c(=O)n(CC2CO2)c(=O)n(CC2CO2)c1=O.
What is the InChIKey of [3-[3,5-bis(oxiran-2-ylmethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-1-hydroxypropyl] propanoate?
The InChIKey is DBXQMDOONNHQGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O8/c1-2-11(19)26-12(20)3-4-16-13(21)17(5-9-7-24-9)15(23)18(14(16)22)6-10-8-25-10/h9-10,12,20H,2-8H2,1H3.
What are the key properties of [3-[3,5-bis(oxiran-2-ylmethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-1-hydroxypropyl] propanoate?
[3-[3,5-bis(oxiran-2-ylmethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-1-hydroxypropyl] propanoate has a molecular weight of 371.35 g/mol, XLogP of -2.37, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3,5-bis(oxiran-2-ylmethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-1-hydroxypropyl] propanoate is sourced from PubChem (CID 57267677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).