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

C14H17N3O8 — CID 21400126

IUPAC[3-[3,5-bis(oxiran-2-ylmethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-3-oxopropyl] acetate
SMILESCC(=O)OCCC(=O)n1c(=O)n(CC2CO2)c(=O)n(CC2CO2)c1=O
InChIInChI=1S/C14H17N3O8/c1-8(18)23-3-2-11(19)17-13(21)15(4-9-6-24-9)12(20)16(14(17)22)5-10-7-25-10/h9-10H,2-7H2,1H3
InChIKeyGRAQLSUNMVHNNJ-UHFFFAOYSA-N
MW355.30 g/mol
LogP-2.44
Rot. Bonds7

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

[3-[3,5-bis(oxiran-2-ylmethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-3-oxopropyl] acetate (PubChem CID 21400126) has the molecular formula C14H17N3O8 and a molecular weight of 355.30 g/mol. Its IUPAC name is [3-[3,5-bis(oxiran-2-ylmethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-3-oxopropyl] acetate.

Molecular Properties

Compound Name[3-[3,5-bis(oxiran-2-ylmethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-3-oxopropyl] acetate
PubChem CID21400126
Molecular FormulaC14H17N3O8
Molecular Weight355.30 g/mol
Exact Mass355.10
IUPAC Name[3-[3,5-bis(oxiran-2-ylmethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-3-oxopropyl] acetate
SMILESCC(=O)OCCC(=O)n1c(=O)n(CC2CO2)c(=O)n(CC2CO2)c1=O
InChIInChI=1S/C14H17N3O8/c1-8(18)23-3-2-11(19)17-13(21)15(4-9-6-24-9)12(20)16(14(17)22)5-10-7-25-10/h9-10H,2-7H2,1H3
InChIKeyGRAQLSUNMVHNNJ-UHFFFAOYSA-N
XLogP-2.44
TPSA134.43 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.30
LogP ≤ 5-2.44
H-Bond Donors ≤ 50
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 [3-[3,5-bis(oxiran-2-ylmethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-3-oxopropyl] acetate?
The IUPAC name of [3-[3,5-bis(oxiran-2-ylmethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-3-oxopropyl] acetate (CID 21400126) is [3-[3,5-bis(oxiran-2-ylmethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-3-oxopropyl] acetate.
What is the SMILES notation for [3-[3,5-bis(oxiran-2-ylmethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-3-oxopropyl] acetate?
The canonical SMILES for [3-[3,5-bis(oxiran-2-ylmethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-3-oxopropyl] acetate is CC(=O)OCCC(=O)n1c(=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]-3-oxopropyl] acetate?
The InChIKey is GRAQLSUNMVHNNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O8/c1-8(18)23-3-2-11(19)17-13(21)15(4-9-6-24-9)12(20)16(14(17)22)5-10-7-25-10/h9-10H,2-7H2,1H3.
What are the key properties of [3-[3,5-bis(oxiran-2-ylmethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-3-oxopropyl] acetate?
[3-[3,5-bis(oxiran-2-ylmethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-3-oxopropyl] acetate has a molecular weight of 355.30 g/mol, XLogP of -2.44, 7 rotatable bonds, 0 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]-3-oxopropyl] acetate is sourced from PubChem (CID 21400126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).