ditert-butyl 3,6-dioxodiazinane-1,2-dicarboxylate

C14H22N2O6 — CID 101100447

IUPACditert-butyl 3,6-dioxodiazinane-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)CCC(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C14H22N2O6/c1-13(2,3)21-11(19)15-9(17)7-8-10(18)16(15)12(20)22-14(4,5)6/h7-8H2,1-6H3
InChIKeyWNKUKQGHQOGVNE-UHFFFAOYSA-N
MW314.34 g/mol
LogP2.22
Rot. Bonds

About ditert-butyl 3,6-dioxodiazinane-1,2-dicarboxylate

ditert-butyl 3,6-dioxodiazinane-1,2-dicarboxylate (PubChem CID 101100447) has the molecular formula C14H22N2O6 and a molecular weight of 314.34 g/mol. Its IUPAC name is ditert-butyl 3,6-dioxodiazinane-1,2-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 3,6-dioxodiazinane-1,2-dicarboxylate
PubChem CID101100447
Molecular FormulaC14H22N2O6
Molecular Weight314.34 g/mol
Exact Mass314.15
IUPAC Nameditert-butyl 3,6-dioxodiazinane-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)CCC(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C14H22N2O6/c1-13(2,3)21-11(19)15-9(17)7-8-10(18)16(15)12(20)22-14(4,5)6/h7-8H2,1-6H3
InChIKeyWNKUKQGHQOGVNE-UHFFFAOYSA-N
XLogP2.22
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl 3,6-dioxodiazinane-1,2-dicarboxylate?
The IUPAC name of ditert-butyl 3,6-dioxodiazinane-1,2-dicarboxylate (CID 101100447) is ditert-butyl 3,6-dioxodiazinane-1,2-dicarboxylate.
What is the SMILES notation for ditert-butyl 3,6-dioxodiazinane-1,2-dicarboxylate?
The canonical SMILES for ditert-butyl 3,6-dioxodiazinane-1,2-dicarboxylate is CC(C)(C)OC(=O)N1C(=O)CCC(=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 3,6-dioxodiazinane-1,2-dicarboxylate?
The InChIKey is WNKUKQGHQOGVNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O6/c1-13(2,3)21-11(19)15-9(17)7-8-10(18)16(15)12(20)22-14(4,5)6/h7-8H2,1-6H3.
What are the key properties of ditert-butyl 3,6-dioxodiazinane-1,2-dicarboxylate?
ditert-butyl 3,6-dioxodiazinane-1,2-dicarboxylate has a molecular weight of 314.34 g/mol, XLogP of 2.22, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 3,6-dioxodiazinane-1,2-dicarboxylate is sourced from PubChem (CID 101100447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).