(5-methyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)methyl propanoate

C15H16N2O5 — CID 14983740

IUPAC(5-methyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)methyl propanoate
SMILESCCC(=O)OCN1C(=O)NC(=O)C(C)(c2ccccc2)C1=O
InChIInChI=1S/C15H16N2O5/c1-3-11(18)22-9-17-13(20)15(2,12(19)16-14(17)21)10-7-5-4-6-8-10/h4-8H,3,9H2,1-2H3,(H,16,19,21)
InChIKeyCSKRBIJTUFVBSD-UHFFFAOYSA-N
MW304.30 g/mol
LogP0.93
Rot. Bonds4

About (5-methyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)methyl propanoate

(5-methyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)methyl propanoate (PubChem CID 14983740) has the molecular formula C15H16N2O5 and a molecular weight of 304.30 g/mol. Its IUPAC name is (5-methyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)methyl propanoate.

Molecular Properties

Compound Name(5-methyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)methyl propanoate
PubChem CID14983740
Molecular FormulaC15H16N2O5
Molecular Weight304.30 g/mol
Exact Mass304.11
IUPAC Name(5-methyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)methyl propanoate
SMILESCCC(=O)OCN1C(=O)NC(=O)C(C)(c2ccccc2)C1=O
InChIInChI=1S/C15H16N2O5/c1-3-11(18)22-9-17-13(20)15(2,12(19)16-14(17)21)10-7-5-4-6-8-10/h4-8H,3,9H2,1-2H3,(H,16,19,21)
InChIKeyCSKRBIJTUFVBSD-UHFFFAOYSA-N
XLogP0.93
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 50.93
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

(2-oxo-1-pyridinyl)methyl propanoate
CID 10329950
[2-[(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)methoxy]-2-oxoethyl]-trimethylazanium
CID 54027160
(5S)-5-ethyl-1-(methoxymethyl)-5-phenyl-1,3-diazinane-2,4,6-trione
CID 38988304
3-[(5R)-5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl]propanoic acid
CID 67864262
(2-oxo-4-phenylazetidin-1-yl)methyl propanoate
CID 10399083
5-ethyl-1-(2-hydroxy-3-propoxypropyl)-5-phenyl-1,3-diazinane-2,4,6-trione
CID 23621858
ethyl 3-(5,5-dibenzyl-2,4,6-trioxo-1,3-diazinan-1-yl)propanoate
CID 121307585
carbazol-9-ylmethyl propanoate
CID 122502701
ethyl 2-[2-(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)ethoxy]acetate
CID 75425557
[1-butoxy-3-(5-ethyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)propan-2-yl] carbamate;formic acid
CID 67884333
3-(2-oxobutyl)-5,5-diphenylimidazolidine-2,4-dione
CID 51108463
(5S)-5-ethyl-1-methyl-5-phenylimidazolidine-2,4-dione
CID 45095321

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)methyl propanoate?
The IUPAC name of (5-methyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)methyl propanoate (CID 14983740) is (5-methyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)methyl propanoate.
What is the SMILES notation for (5-methyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)methyl propanoate?
The canonical SMILES for (5-methyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)methyl propanoate is CCC(=O)OCN1C(=O)NC(=O)C(C)(c2ccccc2)C1=O.
What is the InChIKey of (5-methyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)methyl propanoate?
The InChIKey is CSKRBIJTUFVBSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O5/c1-3-11(18)22-9-17-13(20)15(2,12(19)16-14(17)21)10-7-5-4-6-8-10/h4-8H,3,9H2,1-2H3,(H,16,19,21).
What are the key properties of (5-methyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)methyl propanoate?
(5-methyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)methyl propanoate has a molecular weight of 304.30 g/mol, XLogP of 0.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2,4,6-trioxo-5-phenyl-1,3-diazinan-1-yl)methyl propanoate is sourced from PubChem (CID 14983740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).