[(5R)-1-tert-butyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylidene-(1,3-dihydroxy-2-methylpropan-2-yl)azanium

C13H22N3O5+ — CID 6984225

IUPAC[(5R)-1-tert-butyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylidene-(1,3-dihydroxy-2-methylpropan-2-yl)azanium
SMILESCC(CO)(CO)/[NH+]=C/[C@@H]1C(=O)NC(=O)N(C(C)(C)C)C1=O
InChIInChI=1S/C13H21N3O5/c1-12(2,3)16-10(20)8(9(19)15-11(16)21)5-14-13(4,6-17)7-18/h5,8,17-18H,6-7H2,1-4H3,(H,15,19,21)/p+1/b14-5+/t8-/m1/s1
InChIKeyBBTVGWBLBWEZIM-VJYAUKRXSA-O
MW300.34 g/mol
LogP-2.63
Rot. Bonds4

About [(5R)-1-tert-butyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylidene-(1,3-dihydroxy-2-methylpropan-2-yl)azanium

[(5R)-1-tert-butyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylidene-(1,3-dihydroxy-2-methylpropan-2-yl)azanium (PubChem CID 6984225) has the molecular formula C13H22N3O5+ and a molecular weight of 300.34 g/mol. Its IUPAC name is [(5R)-1-tert-butyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylidene-(1,3-dihydroxy-2-methylpropan-2-yl)azanium.

Molecular Properties

Compound Name[(5R)-1-tert-butyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylidene-(1,3-dihydroxy-2-methylpropan-2-yl)azanium
PubChem CID6984225
Molecular FormulaC13H22N3O5+
Molecular Weight300.34 g/mol
Exact Mass300.16
IUPAC Name[(5R)-1-tert-butyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylidene-(1,3-dihydroxy-2-methylpropan-2-yl)azanium
SMILESCC(CO)(CO)/[NH+]=C/[C@@H]1C(=O)NC(=O)N(C(C)(C)C)C1=O
InChIInChI=1S/C13H21N3O5/c1-12(2,3)16-10(20)8(9(19)15-11(16)21)5-14-13(4,6-17)7-18/h5,8,17-18H,6-7H2,1-4H3,(H,15,19,21)/p+1/b14-5+/t8-/m1/s1
InChIKeyBBTVGWBLBWEZIM-VJYAUKRXSA-O
XLogP-2.63
TPSA120.91 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 5-2.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(5R)-1-tert-butyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylidene-(1,3-dihydroxy-2-methylpropan-2-yl)azanium?
The IUPAC name of [(5R)-1-tert-butyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylidene-(1,3-dihydroxy-2-methylpropan-2-yl)azanium (CID 6984225) is [(5R)-1-tert-butyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylidene-(1,3-dihydroxy-2-methylpropan-2-yl)azanium.
What is the SMILES notation for [(5R)-1-tert-butyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylidene-(1,3-dihydroxy-2-methylpropan-2-yl)azanium?
The canonical SMILES for [(5R)-1-tert-butyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylidene-(1,3-dihydroxy-2-methylpropan-2-yl)azanium is CC(CO)(CO)/[NH+]=C/[C@@H]1C(=O)NC(=O)N(C(C)(C)C)C1=O.
What is the InChIKey of [(5R)-1-tert-butyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylidene-(1,3-dihydroxy-2-methylpropan-2-yl)azanium?
The InChIKey is BBTVGWBLBWEZIM-VJYAUKRXSA-O. The full InChI is InChI=1S/C13H21N3O5/c1-12(2,3)16-10(20)8(9(19)15-11(16)21)5-14-13(4,6-17)7-18/h5,8,17-18H,6-7H2,1-4H3,(H,15,19,21)/p+1/b14-5+/t8-/m1/s1.
What are the key properties of [(5R)-1-tert-butyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylidene-(1,3-dihydroxy-2-methylpropan-2-yl)azanium?
[(5R)-1-tert-butyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylidene-(1,3-dihydroxy-2-methylpropan-2-yl)azanium has a molecular weight of 300.34 g/mol, XLogP of -2.63, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-1-tert-butyl-2,4,6-trioxo-1,3-diazinan-5-yl]methylidene-(1,3-dihydroxy-2-methylpropan-2-yl)azanium is sourced from PubChem (CID 6984225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).