tert-butyl 4,5-dihydroxydiazinane-1-carboxylate

C9H18N2O4 — CID 154791303

IUPACtert-butyl 4,5-dihydroxydiazinane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(O)C(O)CN1
InChIInChI=1S/C9H18N2O4/c1-9(2,3)15-8(14)11-5-7(13)6(12)4-10-11/h6-7,10,12-13H,4-5H2,1-3H3
InChIKeyGGHMLTPPCDMBRK-UHFFFAOYSA-N
MW218.25 g/mol
LogP-0.54
Rot. Bonds

About tert-butyl 4,5-dihydroxydiazinane-1-carboxylate

tert-butyl 4,5-dihydroxydiazinane-1-carboxylate (PubChem CID 154791303) has the molecular formula C9H18N2O4 and a molecular weight of 218.25 g/mol. Its IUPAC name is tert-butyl 4,5-dihydroxydiazinane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4,5-dihydroxydiazinane-1-carboxylate
PubChem CID154791303
Molecular FormulaC9H18N2O4
Molecular Weight218.25 g/mol
Exact Mass218.13
IUPAC Nametert-butyl 4,5-dihydroxydiazinane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(O)C(O)CN1
InChIInChI=1S/C9H18N2O4/c1-9(2,3)15-8(14)11-5-7(13)6(12)4-10-11/h6-7,10,12-13H,4-5H2,1-3H3
InChIKeyGGHMLTPPCDMBRK-UHFFFAOYSA-N
XLogP-0.54
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 5-0.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4,5-dihydroxydiazinane-1-carboxylate?
The IUPAC name of tert-butyl 4,5-dihydroxydiazinane-1-carboxylate (CID 154791303) is tert-butyl 4,5-dihydroxydiazinane-1-carboxylate.
What is the SMILES notation for tert-butyl 4,5-dihydroxydiazinane-1-carboxylate?
The canonical SMILES for tert-butyl 4,5-dihydroxydiazinane-1-carboxylate is CC(C)(C)OC(=O)N1CC(O)C(O)CN1.
What is the InChIKey of tert-butyl 4,5-dihydroxydiazinane-1-carboxylate?
The InChIKey is GGHMLTPPCDMBRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O4/c1-9(2,3)15-8(14)11-5-7(13)6(12)4-10-11/h6-7,10,12-13H,4-5H2,1-3H3.
What are the key properties of tert-butyl 4,5-dihydroxydiazinane-1-carboxylate?
tert-butyl 4,5-dihydroxydiazinane-1-carboxylate has a molecular weight of 218.25 g/mol, XLogP of -0.54, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4,5-dihydroxydiazinane-1-carboxylate is sourced from PubChem (CID 154791303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).