(5R)-1-tert-butyl-5-[(1,3-dihydroxy-2-methylpropan-2-yl)iminomethyl]-1,3-diazinane-2,4,6-trione

C13H21N3O5 — CID 6984226

IUPAC(5R)-1-tert-butyl-5-[(1,3-dihydroxy-2-methylpropan-2-yl)iminomethyl]-1,3-diazinane-2,4,6-trione
SMILESCC(CO)(CO)/N=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)/b14-5+/t8-/m1/s1
InChIKeyBBTVGWBLBWEZIM-VJYAUKRXSA-N
MW299.33 g/mol
LogP-0.71
Rot. Bonds4

About (5R)-1-tert-butyl-5-[(1,3-dihydroxy-2-methylpropan-2-yl)iminomethyl]-1,3-diazinane-2,4,6-trione

(5R)-1-tert-butyl-5-[(1,3-dihydroxy-2-methylpropan-2-yl)iminomethyl]-1,3-diazinane-2,4,6-trione (PubChem CID 6984226) has the molecular formula C13H21N3O5 and a molecular weight of 299.33 g/mol. Its IUPAC name is (5R)-1-tert-butyl-5-[(1,3-dihydroxy-2-methylpropan-2-yl)iminomethyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5R)-1-tert-butyl-5-[(1,3-dihydroxy-2-methylpropan-2-yl)iminomethyl]-1,3-diazinane-2,4,6-trione
PubChem CID6984226
Molecular FormulaC13H21N3O5
Molecular Weight299.33 g/mol
Exact Mass299.15
IUPAC Name(5R)-1-tert-butyl-5-[(1,3-dihydroxy-2-methylpropan-2-yl)iminomethyl]-1,3-diazinane-2,4,6-trione
SMILESCC(CO)(CO)/N=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)/b14-5+/t8-/m1/s1
InChIKeyBBTVGWBLBWEZIM-VJYAUKRXSA-N
XLogP-0.71
TPSA119.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 5-0.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-5-[(1,3-dihydroxy-2-methylpropan-2-yl)iminomethyl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5R)-1-tert-butyl-5-[(1,3-dihydroxy-2-methylpropan-2-yl)iminomethyl]-1,3-diazinane-2,4,6-trione (CID 6984226) is (5R)-1-tert-butyl-5-[(1,3-dihydroxy-2-methylpropan-2-yl)iminomethyl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5R)-1-tert-butyl-5-[(1,3-dihydroxy-2-methylpropan-2-yl)iminomethyl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5R)-1-tert-butyl-5-[(1,3-dihydroxy-2-methylpropan-2-yl)iminomethyl]-1,3-diazinane-2,4,6-trione is CC(CO)(CO)/N=C/[C@@H]1C(=O)NC(=O)N(C(C)(C)C)C1=O.
What is the InChIKey of (5R)-1-tert-butyl-5-[(1,3-dihydroxy-2-methylpropan-2-yl)iminomethyl]-1,3-diazinane-2,4,6-trione?
The InChIKey is BBTVGWBLBWEZIM-VJYAUKRXSA-N. 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)/b14-5+/t8-/m1/s1.
What are the key properties of (5R)-1-tert-butyl-5-[(1,3-dihydroxy-2-methylpropan-2-yl)iminomethyl]-1,3-diazinane-2,4,6-trione?
(5R)-1-tert-butyl-5-[(1,3-dihydroxy-2-methylpropan-2-yl)iminomethyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 299.33 g/mol, XLogP of -0.71, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-1-tert-butyl-5-[(1,3-dihydroxy-2-methylpropan-2-yl)iminomethyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 6984226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).