1-tert-butyl-3-methyl-5-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione

C11H17N3O4 — CID 155110911

IUPAC1-tert-butyl-3-methyl-5-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione
SMILESCn1c(=O)n(CC2CO2)c(=O)n(C(C)(C)C)c1=O
InChIInChI=1S/C11H17N3O4/c1-11(2,3)14-9(16)12(4)8(15)13(10(14)17)5-7-6-18-7/h7H,5-6H2,1-4H3
InChIKeyPSNFUOFCSFNWOP-UHFFFAOYSA-N
MW255.27 g/mol
LogP-1.14
Rot. Bonds2

About 1-tert-butyl-3-methyl-5-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione

1-tert-butyl-3-methyl-5-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 155110911) has the molecular formula C11H17N3O4 and a molecular weight of 255.27 g/mol. Its IUPAC name is 1-tert-butyl-3-methyl-5-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1-tert-butyl-3-methyl-5-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione
PubChem CID155110911
Molecular FormulaC11H17N3O4
Molecular Weight255.27 g/mol
Exact Mass255.12
IUPAC Name1-tert-butyl-3-methyl-5-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione
SMILESCn1c(=O)n(CC2CO2)c(=O)n(C(C)(C)C)c1=O
InChIInChI=1S/C11H17N3O4/c1-11(2,3)14-9(16)12(4)8(15)13(10(14)17)5-7-6-18-7/h7H,5-6H2,1-4H3
InChIKeyPSNFUOFCSFNWOP-UHFFFAOYSA-N
XLogP-1.14
TPSA78.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 5-1.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-tert-butyl-3-methyl-5-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1-tert-butyl-3-methyl-5-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione (CID 155110911) is 1-tert-butyl-3-methyl-5-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1-tert-butyl-3-methyl-5-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1-tert-butyl-3-methyl-5-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione is Cn1c(=O)n(CC2CO2)c(=O)n(C(C)(C)C)c1=O.
What is the InChIKey of 1-tert-butyl-3-methyl-5-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione?
The InChIKey is PSNFUOFCSFNWOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O4/c1-11(2,3)14-9(16)12(4)8(15)13(10(14)17)5-7-6-18-7/h7H,5-6H2,1-4H3.
What are the key properties of 1-tert-butyl-3-methyl-5-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione?
1-tert-butyl-3-methyl-5-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 255.27 g/mol, XLogP of -1.14, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-methyl-5-(oxiran-2-ylmethyl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 155110911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).