[3-(2,4-dioxo-1,3-diazinan-1-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl benzoate

C15H15N3O5 — CID 101240416

IUPAC[3-(2,4-dioxo-1,3-diazinan-1-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl benzoate
SMILESO=C1CCN(C2=NOC(COC(=O)c3ccccc3)C2)C(=O)N1
InChIInChI=1S/C15H15N3O5/c19-13-6-7-18(15(21)16-13)12-8-11(23-17-12)9-22-14(20)10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,16,19,21)
InChIKeyQLLLOCNFWNUQPX-UHFFFAOYSA-N
MW317.30 g/mol
LogP0.89
Rot. Bonds3

About [3-(2,4-dioxo-1,3-diazinan-1-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl benzoate

[3-(2,4-dioxo-1,3-diazinan-1-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl benzoate (PubChem CID 101240416) has the molecular formula C15H15N3O5 and a molecular weight of 317.30 g/mol. Its IUPAC name is [3-(2,4-dioxo-1,3-diazinan-1-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl benzoate.

Molecular Properties

Compound Name[3-(2,4-dioxo-1,3-diazinan-1-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl benzoate
PubChem CID101240416
Molecular FormulaC15H15N3O5
Molecular Weight317.30 g/mol
Exact Mass317.10
IUPAC Name[3-(2,4-dioxo-1,3-diazinan-1-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl benzoate
SMILESO=C1CCN(C2=NOC(COC(=O)c3ccccc3)C2)C(=O)N1
InChIInChI=1S/C15H15N3O5/c19-13-6-7-18(15(21)16-13)12-8-11(23-17-12)9-22-14(20)10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,16,19,21)
InChIKeyQLLLOCNFWNUQPX-UHFFFAOYSA-N
XLogP0.89
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [3-(2,4-dioxo-1,3-diazinan-1-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl benzoate with MolForge

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Related Compounds

[(2R,5S)-5-(benzoyloxymethyl)-1,4-dioxan-2-yl]methyl benzoate
CID 1040756
[(2S,3S,4S,5S)-3-benzoyloxy-5-(2,4-dioxo-1,3-diazinan-1-yl)-4-fluoro-4-methyloxolan-2-yl]methyl benzoate
CID 138059397
morpholin-2-ylmethyl benzoate;hydrochloride
CID 19777235
(3-oxocyclobutyl)methyl benzoate
CID 15531476
[(2R,3S,5R)-3-hydroxy-5-(6-hydroxy-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl benzoate
CID 101249202
(5-benzoyloxy-4-oxo-2,3-dihydropyran-2-yl)methyl benzoate
CID 71439554
[(2S)-5-benzoyloxy-4-oxo-2,3-dihydropyran-2-yl]methyl benzoate
CID 170851440
[3-(benzoyloxymethyl)oxiran-2-yl]methyl benzoate
CID 85086924
[(1R)-2-(benzoyloxymethyl)-3-hydroxycyclobutyl]methyl benzoate
CID 71314028
[(1R,2S,3S)-2-(benzoyloxymethyl)-3-hydroxycyclobutyl]methyl benzoate
CID 92979836
[(1R,2R)-2-(benzoyloxymethyl)-2-(hydroxymethyl)cyclopropyl]methyl benzoate
CID 10545102
[(1S,2R,4R)-5-oxabicyclo[2.1.0]pentan-2-yl]methyl benzoate
CID 14796869

Frequently Asked Questions

What is the IUPAC name of [3-(2,4-dioxo-1,3-diazinan-1-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl benzoate?
The IUPAC name of [3-(2,4-dioxo-1,3-diazinan-1-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl benzoate (CID 101240416) is [3-(2,4-dioxo-1,3-diazinan-1-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl benzoate.
What is the SMILES notation for [3-(2,4-dioxo-1,3-diazinan-1-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl benzoate?
The canonical SMILES for [3-(2,4-dioxo-1,3-diazinan-1-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl benzoate is O=C1CCN(C2=NOC(COC(=O)c3ccccc3)C2)C(=O)N1.
What is the InChIKey of [3-(2,4-dioxo-1,3-diazinan-1-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl benzoate?
The InChIKey is QLLLOCNFWNUQPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O5/c19-13-6-7-18(15(21)16-13)12-8-11(23-17-12)9-22-14(20)10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,16,19,21).
What are the key properties of [3-(2,4-dioxo-1,3-diazinan-1-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl benzoate?
[3-(2,4-dioxo-1,3-diazinan-1-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl benzoate has a molecular weight of 317.30 g/mol, XLogP of 0.89, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,4-dioxo-1,3-diazinan-1-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl benzoate is sourced from PubChem (CID 101240416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).