methyl 2-(5,5-diethyl-2,4,6-trioxo-1,3-diazinan-1-yl)-3-methylbutanoate

C14H22N2O5 — CID 115947468

IUPACmethyl 2-(5,5-diethyl-2,4,6-trioxo-1,3-diazinan-1-yl)-3-methylbutanoate
SMILESCCC1(CC)C(=O)NC(=O)N(C(C(=O)OC)C(C)C)C1=O
InChIInChI=1S/C14H22N2O5/c1-6-14(7-2)11(18)15-13(20)16(12(14)19)9(8(3)4)10(17)21-5/h8-9H,6-7H2,1-5H3,(H,15,18,20)
InChIKeyLYKORBIABNCNFV-UHFFFAOYSA-N
MW298.34 g/mol
LogP1.07
Rot. Bonds5

About methyl 2-(5,5-diethyl-2,4,6-trioxo-1,3-diazinan-1-yl)-3-methylbutanoate

methyl 2-(5,5-diethyl-2,4,6-trioxo-1,3-diazinan-1-yl)-3-methylbutanoate (PubChem CID 115947468) has the molecular formula C14H22N2O5 and a molecular weight of 298.34 g/mol. Its IUPAC name is methyl 2-(5,5-diethyl-2,4,6-trioxo-1,3-diazinan-1-yl)-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-(5,5-diethyl-2,4,6-trioxo-1,3-diazinan-1-yl)-3-methylbutanoate
PubChem CID115947468
Molecular FormulaC14H22N2O5
Molecular Weight298.34 g/mol
Exact Mass298.15
IUPAC Namemethyl 2-(5,5-diethyl-2,4,6-trioxo-1,3-diazinan-1-yl)-3-methylbutanoate
SMILESCCC1(CC)C(=O)NC(=O)N(C(C(=O)OC)C(C)C)C1=O
InChIInChI=1S/C14H22N2O5/c1-6-14(7-2)11(18)15-13(20)16(12(14)19)9(8(3)4)10(17)21-5/h8-9H,6-7H2,1-5H3,(H,15,18,20)
InChIKeyLYKORBIABNCNFV-UHFFFAOYSA-N
XLogP1.07
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-(5,5-diethyl-2,4,6-trioxo-1,3-diazinan-1-yl)-3-methylbutanoate with MolForge

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Related Compounds

methyl 3-methyl-2-(2,4,6-trioxo-5-propyl-1,3-diazinan-1-yl)butanoate
CID 115947465
5,5-diethyl-1-hexan-3-yl-1,3-diazinane-2,4,6-trione
CID 112600385
methyl 4-methyl-2-(5,7,9-trioxo-6,8-diazaspiro[3.5]nonan-8-yl)pentanoate
CID 115947447
methyl 3-methyl-2-(3-methyl-2,5-dioxopyrrol-1-yl)butanoate
CID 60975925
1-(2,3-dihydroxypropanoyl)-5,5-diethyl-1,3-diazinane-2,4,6-trione
CID 141140179
methyl (2S)-2-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-methylbutanoate
CID 6544778
1-[2-(dimethylamino)propyl]-5,5-diethyl-1,3-diazinane-2,4,6-trione
CID 112599989
methyl 2-(2,4,5-trioxoimidazolidin-1-yl)propanoate
CID 61499840
5,5-diethyl-1-[3-[methyl(propan-2-yl)amino]propyl]-1,3-diazinane-2,4,6-trione
CID 106040573
methyl 3-methyl-2-pyrrolidin-1-ylbutanoate
CID 43866498
methyl 2-(5-bromo-1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 67305870
2-[5-ethyl-1-(1-methoxy-3-methyl-1-oxobutan-2-yl)imidazol-2-yl]sulfanylacetic acid
CID 81336396

Frequently Asked Questions

What is the IUPAC name of methyl 2-(5,5-diethyl-2,4,6-trioxo-1,3-diazinan-1-yl)-3-methylbutanoate?
The IUPAC name of methyl 2-(5,5-diethyl-2,4,6-trioxo-1,3-diazinan-1-yl)-3-methylbutanoate (CID 115947468) is methyl 2-(5,5-diethyl-2,4,6-trioxo-1,3-diazinan-1-yl)-3-methylbutanoate.
What is the SMILES notation for methyl 2-(5,5-diethyl-2,4,6-trioxo-1,3-diazinan-1-yl)-3-methylbutanoate?
The canonical SMILES for methyl 2-(5,5-diethyl-2,4,6-trioxo-1,3-diazinan-1-yl)-3-methylbutanoate is CCC1(CC)C(=O)NC(=O)N(C(C(=O)OC)C(C)C)C1=O.
What is the InChIKey of methyl 2-(5,5-diethyl-2,4,6-trioxo-1,3-diazinan-1-yl)-3-methylbutanoate?
The InChIKey is LYKORBIABNCNFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O5/c1-6-14(7-2)11(18)15-13(20)16(12(14)19)9(8(3)4)10(17)21-5/h8-9H,6-7H2,1-5H3,(H,15,18,20).
What are the key properties of methyl 2-(5,5-diethyl-2,4,6-trioxo-1,3-diazinan-1-yl)-3-methylbutanoate?
methyl 2-(5,5-diethyl-2,4,6-trioxo-1,3-diazinan-1-yl)-3-methylbutanoate has a molecular weight of 298.34 g/mol, XLogP of 1.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5,5-diethyl-2,4,6-trioxo-1,3-diazinan-1-yl)-3-methylbutanoate is sourced from PubChem (CID 115947468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).