1-[3,5-bis(1-acetyloxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl acetate

C15H21N3O9 — CID 139833645

IUPAC1-[3,5-bis(1-acetyloxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl acetate
SMILESCC(=O)OC(C)n1c(=O)n(C(C)OC(C)=O)c(=O)n(C(C)OC(C)=O)c1=O
InChIInChI=1S/C15H21N3O9/c1-7(25-10(4)19)16-13(22)17(8(2)26-11(5)20)15(24)18(14(16)23)9(3)27-12(6)21/h7-9H,1-6H3
InChIKeyKBLFUORLKVKXML-UHFFFAOYSA-N
MW387.35 g/mol
LogP-0.58
Rot. Bonds6

About 1-[3,5-bis(1-acetyloxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl acetate

1-[3,5-bis(1-acetyloxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl acetate (PubChem CID 139833645) has the molecular formula C15H21N3O9 and a molecular weight of 387.35 g/mol. Its IUPAC name is 1-[3,5-bis(1-acetyloxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl acetate.

Molecular Properties

Compound Name1-[3,5-bis(1-acetyloxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl acetate
PubChem CID139833645
Molecular FormulaC15H21N3O9
Molecular Weight387.35 g/mol
Exact Mass387.13
IUPAC Name1-[3,5-bis(1-acetyloxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl acetate
SMILESCC(=O)OC(C)n1c(=O)n(C(C)OC(C)=O)c(=O)n(C(C)OC(C)=O)c1=O
InChIInChI=1S/C15H21N3O9/c1-7(25-10(4)19)16-13(22)17(8(2)26-11(5)20)15(24)18(14(16)23)9(3)27-12(6)21/h7-9H,1-6H3
InChIKeyKBLFUORLKVKXML-UHFFFAOYSA-N
XLogP-0.58
TPSA144.90 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.35
LogP ≤ 5-0.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(1-acetyloxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl acetate?
The IUPAC name of 1-[3,5-bis(1-acetyloxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl acetate (CID 139833645) is 1-[3,5-bis(1-acetyloxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl acetate.
What is the SMILES notation for 1-[3,5-bis(1-acetyloxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl acetate?
The canonical SMILES for 1-[3,5-bis(1-acetyloxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl acetate is CC(=O)OC(C)n1c(=O)n(C(C)OC(C)=O)c(=O)n(C(C)OC(C)=O)c1=O.
What is the InChIKey of 1-[3,5-bis(1-acetyloxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl acetate?
The InChIKey is KBLFUORLKVKXML-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O9/c1-7(25-10(4)19)16-13(22)17(8(2)26-11(5)20)15(24)18(14(16)23)9(3)27-12(6)21/h7-9H,1-6H3.
What are the key properties of 1-[3,5-bis(1-acetyloxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl acetate?
1-[3,5-bis(1-acetyloxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl acetate has a molecular weight of 387.35 g/mol, XLogP of -0.58, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(1-acetyloxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]ethyl acetate is sourced from PubChem (CID 139833645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).