ethyl 3-(5,5-dibenzyl-2,4,6-trioxo-1,3-diazinan-1-yl)propanoate

C23H24N2O5 — CID 121307585

IUPACethyl 3-(5,5-dibenzyl-2,4,6-trioxo-1,3-diazinan-1-yl)propanoate
SMILESCCOC(=O)CCN1C(=O)NC(=O)C(Cc2ccccc2)(Cc2ccccc2)C1=O
InChIInChI=1S/C23H24N2O5/c1-2-30-19(26)13-14-25-21(28)23(20(27)24-22(25)29,15-17-9-5-3-6-10-17)16-18-11-7-4-8-12-18/h3-12H,2,13-16H2,1H3,(H,24,27,29)
InChIKeyCSWFJHCVKWDRFT-UHFFFAOYSA-N
MW408.45 g/mol
LogP2.49
Rot. Bonds8

About ethyl 3-(5,5-dibenzyl-2,4,6-trioxo-1,3-diazinan-1-yl)propanoate

ethyl 3-(5,5-dibenzyl-2,4,6-trioxo-1,3-diazinan-1-yl)propanoate (PubChem CID 121307585) has the molecular formula C23H24N2O5 and a molecular weight of 408.45 g/mol. Its IUPAC name is ethyl 3-(5,5-dibenzyl-2,4,6-trioxo-1,3-diazinan-1-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(5,5-dibenzyl-2,4,6-trioxo-1,3-diazinan-1-yl)propanoate
PubChem CID121307585
Molecular FormulaC23H24N2O5
Molecular Weight408.45 g/mol
Exact Mass408.17
IUPAC Nameethyl 3-(5,5-dibenzyl-2,4,6-trioxo-1,3-diazinan-1-yl)propanoate
SMILESCCOC(=O)CCN1C(=O)NC(=O)C(Cc2ccccc2)(Cc2ccccc2)C1=O
InChIInChI=1S/C23H24N2O5/c1-2-30-19(26)13-14-25-21(28)23(20(27)24-22(25)29,15-17-9-5-3-6-10-17)16-18-11-7-4-8-12-18/h3-12H,2,13-16H2,1H3,(H,24,27,29)
InChIKeyCSWFJHCVKWDRFT-UHFFFAOYSA-N
XLogP2.49
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-[5,5-dibenzyl-3-(3-ethoxy-3-oxopropyl)-2,4,6-trioxo-1,3-diazinan-1-yl]propanoate
CID 121307903
5,5-dibenzyl-1-heptyl-1,3-diazinane-2,4,6-trione
CID 11304322
ethyl 3-(7-azabicyclo[4.1.0]hepta-1,3,5-trien-7-yl)propanoate
CID 142874027
ethyl 2-phenylacetate
CID 7590
ethyl 2-phenylacetate;hydrate
CID 141257001
3-[(5R)-5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl]propanoic acid
CID 67864262
ethyl 2-[benzyl-(2-ethoxy-2-oxoethyl)amino]acetate
CID 5235503
benzene;4-ethoxy-4-oxobutanoic acid
CID 67333370
ethyl 3-(6,6-dimethyl-2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)propanoate
CID 64835654
ethyl 2-[2-(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)ethoxy]acetate
CID 75425557
ethyl 3-phenothiazin-10-ylpropanoate
CID 20768351
ethyl 3-(3-benzyl-5-fluoro-2,4-dioxopyrimidin-1-yl)propanoate
CID 805490

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(5,5-dibenzyl-2,4,6-trioxo-1,3-diazinan-1-yl)propanoate?
The IUPAC name of ethyl 3-(5,5-dibenzyl-2,4,6-trioxo-1,3-diazinan-1-yl)propanoate (CID 121307585) is ethyl 3-(5,5-dibenzyl-2,4,6-trioxo-1,3-diazinan-1-yl)propanoate.
What is the SMILES notation for ethyl 3-(5,5-dibenzyl-2,4,6-trioxo-1,3-diazinan-1-yl)propanoate?
The canonical SMILES for ethyl 3-(5,5-dibenzyl-2,4,6-trioxo-1,3-diazinan-1-yl)propanoate is CCOC(=O)CCN1C(=O)NC(=O)C(Cc2ccccc2)(Cc2ccccc2)C1=O.
What is the InChIKey of ethyl 3-(5,5-dibenzyl-2,4,6-trioxo-1,3-diazinan-1-yl)propanoate?
The InChIKey is CSWFJHCVKWDRFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O5/c1-2-30-19(26)13-14-25-21(28)23(20(27)24-22(25)29,15-17-9-5-3-6-10-17)16-18-11-7-4-8-12-18/h3-12H,2,13-16H2,1H3,(H,24,27,29).
What are the key properties of ethyl 3-(5,5-dibenzyl-2,4,6-trioxo-1,3-diazinan-1-yl)propanoate?
ethyl 3-(5,5-dibenzyl-2,4,6-trioxo-1,3-diazinan-1-yl)propanoate has a molecular weight of 408.45 g/mol, XLogP of 2.49, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(5,5-dibenzyl-2,4,6-trioxo-1,3-diazinan-1-yl)propanoate is sourced from PubChem (CID 121307585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).