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

C15H19N3O8 — CID 15180946

IUPAC[3-[3,5-bis(oxiran-2-ylmethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] prop-2-enoate
SMILESC=CC(=O)OCC(O)Cn1c(=O)n(CC2CO2)c(=O)n(CC2CO2)c1=O
InChIInChI=1S/C15H19N3O8/c1-2-12(20)26-6-9(19)3-16-13(21)17(4-10-7-24-10)15(23)18(14(16)22)5-11-8-25-11/h2,9-11,19H,1,3-8H2
InChIKeyMSLFOSNZIOSIEV-UHFFFAOYSA-N
MW369.33 g/mol
LogP-2.94
Rot. Bonds9

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

[3-[3,5-bis(oxiran-2-ylmethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] prop-2-enoate (PubChem CID 15180946) has the molecular formula C15H19N3O8 and a molecular weight of 369.33 g/mol. Its IUPAC name is [3-[3,5-bis(oxiran-2-ylmethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] prop-2-enoate.

Molecular Properties

Compound Name[3-[3,5-bis(oxiran-2-ylmethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] prop-2-enoate
PubChem CID15180946
Molecular FormulaC15H19N3O8
Molecular Weight369.33 g/mol
Exact Mass369.12
IUPAC Name[3-[3,5-bis(oxiran-2-ylmethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] prop-2-enoate
SMILESC=CC(=O)OCC(O)Cn1c(=O)n(CC2CO2)c(=O)n(CC2CO2)c1=O
InChIInChI=1S/C15H19N3O8/c1-2-12(20)26-6-9(19)3-16-13(21)17(4-10-7-24-10)15(23)18(14(16)22)5-11-8-25-11/h2,9-11,19H,1,3-8H2
InChIKeyMSLFOSNZIOSIEV-UHFFFAOYSA-N
XLogP-2.94
TPSA137.59 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.33
LogP ≤ 5-2.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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]-2-hydroxypropyl] prop-2-enoate?
The IUPAC name of [3-[3,5-bis(oxiran-2-ylmethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] prop-2-enoate (CID 15180946) is [3-[3,5-bis(oxiran-2-ylmethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] prop-2-enoate.
What is the SMILES notation for [3-[3,5-bis(oxiran-2-ylmethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] prop-2-enoate?
The canonical SMILES for [3-[3,5-bis(oxiran-2-ylmethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] prop-2-enoate is C=CC(=O)OCC(O)Cn1c(=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]-2-hydroxypropyl] prop-2-enoate?
The InChIKey is MSLFOSNZIOSIEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O8/c1-2-12(20)26-6-9(19)3-16-13(21)17(4-10-7-24-10)15(23)18(14(16)22)5-11-8-25-11/h2,9-11,19H,1,3-8H2.
What are the key properties of [3-[3,5-bis(oxiran-2-ylmethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] prop-2-enoate?
[3-[3,5-bis(oxiran-2-ylmethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] prop-2-enoate has a molecular weight of 369.33 g/mol, XLogP of -2.94, 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]-2-hydroxypropyl] prop-2-enoate is sourced from PubChem (CID 15180946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).