(5S)-1-tert-butyl-5-(2-hydroxyethyliminomethyl)-1,3-diazinane-2,4,6-trione

C11H17N3O4 — CID 7474404

IUPAC(5S)-1-tert-butyl-5-(2-hydroxyethyliminomethyl)-1,3-diazinane-2,4,6-trione
SMILESCC(C)(C)N1C(=O)NC(=O)[C@H](/C=N/CCO)C1=O
InChIInChI=1S/C11H17N3O4/c1-11(2,3)14-9(17)7(6-12-4-5-15)8(16)13-10(14)18/h6-7,15H,4-5H2,1-3H3,(H,13,16,18)/b12-6+/t7-/m0/s1
InChIKeyMCSRYQGBAXRSNW-NYYVKIQXSA-N
MW255.27 g/mol
LogP-0.46
Rot. Bonds3

About (5S)-1-tert-butyl-5-(2-hydroxyethyliminomethyl)-1,3-diazinane-2,4,6-trione

(5S)-1-tert-butyl-5-(2-hydroxyethyliminomethyl)-1,3-diazinane-2,4,6-trione (PubChem CID 7474404) has the molecular formula C11H17N3O4 and a molecular weight of 255.27 g/mol. Its IUPAC name is (5S)-1-tert-butyl-5-(2-hydroxyethyliminomethyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5S)-1-tert-butyl-5-(2-hydroxyethyliminomethyl)-1,3-diazinane-2,4,6-trione
PubChem CID7474404
Molecular FormulaC11H17N3O4
Molecular Weight255.27 g/mol
Exact Mass255.12
IUPAC Name(5S)-1-tert-butyl-5-(2-hydroxyethyliminomethyl)-1,3-diazinane-2,4,6-trione
SMILESCC(C)(C)N1C(=O)NC(=O)[C@H](/C=N/CCO)C1=O
InChIInChI=1S/C11H17N3O4/c1-11(2,3)14-9(17)7(6-12-4-5-15)8(16)13-10(14)18/h6-7,15H,4-5H2,1-3H3,(H,13,16,18)/b12-6+/t7-/m0/s1
InChIKeyMCSRYQGBAXRSNW-NYYVKIQXSA-N
XLogP-0.46
TPSA99.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 5-0.46
H-Bond Donors ≤ 52
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 (5S)-1-tert-butyl-5-(2-hydroxyethyliminomethyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5S)-1-tert-butyl-5-(2-hydroxyethyliminomethyl)-1,3-diazinane-2,4,6-trione (CID 7474404) is (5S)-1-tert-butyl-5-(2-hydroxyethyliminomethyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5S)-1-tert-butyl-5-(2-hydroxyethyliminomethyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5S)-1-tert-butyl-5-(2-hydroxyethyliminomethyl)-1,3-diazinane-2,4,6-trione is CC(C)(C)N1C(=O)NC(=O)[C@H](/C=N/CCO)C1=O.
What is the InChIKey of (5S)-1-tert-butyl-5-(2-hydroxyethyliminomethyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is MCSRYQGBAXRSNW-NYYVKIQXSA-N. The full InChI is InChI=1S/C11H17N3O4/c1-11(2,3)14-9(17)7(6-12-4-5-15)8(16)13-10(14)18/h6-7,15H,4-5H2,1-3H3,(H,13,16,18)/b12-6+/t7-/m0/s1.
What are the key properties of (5S)-1-tert-butyl-5-(2-hydroxyethyliminomethyl)-1,3-diazinane-2,4,6-trione?
(5S)-1-tert-butyl-5-(2-hydroxyethyliminomethyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 255.27 g/mol, XLogP of -0.46, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-tert-butyl-5-(2-hydroxyethyliminomethyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 7474404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).