[2-oxo-3-(2,4,6-trioxo-5-pentan-2-yl-1,3-diazinan-5-yl)propyl] benzoate

C19H22N2O6 — CID 15160043

IUPAC[2-oxo-3-(2,4,6-trioxo-5-pentan-2-yl-1,3-diazinan-5-yl)propyl] benzoate
SMILESCCCC(C)C1(CC(=O)COC(=O)c2ccccc2)C(=O)NC(=O)NC1=O
InChIInChI=1S/C19H22N2O6/c1-3-7-12(2)19(16(24)20-18(26)21-17(19)25)10-14(22)11-27-15(23)13-8-5-4-6-9-13/h4-6,8-9,12H,3,7,10-11H2,1-2H3,(H2,20,21,24,25,26)
InChIKeySXZJRMDSAJZWBY-UHFFFAOYSA-N
MW374.39 g/mol
LogP1.59
Rot. Bonds8

About [2-oxo-3-(2,4,6-trioxo-5-pentan-2-yl-1,3-diazinan-5-yl)propyl] benzoate

[2-oxo-3-(2,4,6-trioxo-5-pentan-2-yl-1,3-diazinan-5-yl)propyl] benzoate (PubChem CID 15160043) has the molecular formula C19H22N2O6 and a molecular weight of 374.39 g/mol. Its IUPAC name is [2-oxo-3-(2,4,6-trioxo-5-pentan-2-yl-1,3-diazinan-5-yl)propyl] benzoate.

Molecular Properties

Compound Name[2-oxo-3-(2,4,6-trioxo-5-pentan-2-yl-1,3-diazinan-5-yl)propyl] benzoate
PubChem CID15160043
Molecular FormulaC19H22N2O6
Molecular Weight374.39 g/mol
Exact Mass374.15
IUPAC Name[2-oxo-3-(2,4,6-trioxo-5-pentan-2-yl-1,3-diazinan-5-yl)propyl] benzoate
SMILESCCCC(C)C1(CC(=O)COC(=O)c2ccccc2)C(=O)NC(=O)NC1=O
InChIInChI=1S/C19H22N2O6/c1-3-7-12(2)19(16(24)20-18(26)21-17(19)25)10-14(22)11-27-15(23)13-8-5-4-6-9-13/h4-6,8-9,12H,3,7,10-11H2,1-2H3,(H2,20,21,24,25,26)
InChIKeySXZJRMDSAJZWBY-UHFFFAOYSA-N
XLogP1.59
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-methylheptyl benzoate
CID 163114376
sodium;benzoic acid;5-ethyl-4,6-dioxo-5-pentan-2-yl-1H-pyrimidin-2-olate
CID 70270925
[(2S)-pentan-2-yl] benzoate
CID 101019298
[3-(2-methylprop-2-enoyloxy)-2-oxopropyl] benzoate
CID 172857381
phenacyl 2-propylpentanoate
CID 3018234
(4-methyl-2-oxopent-3-enyl) benzoate
CID 102183557
2-(benzoyloxymethyl)pentyl benzoate;ethane-1,2-diol
CID 122470402
1-hydroxybutyl benzoate
CID 23042733
propyl acetate;propyl benzoate
CID 123140515
CID 158970570
CID 158970570
[2-oxo-2-(pentan-2-ylamino)ethyl] 4-phenoxybenzoate
CID 18073988
2-cyanopentyl benzoate
CID 123568699

Frequently Asked Questions

What is the IUPAC name of [2-oxo-3-(2,4,6-trioxo-5-pentan-2-yl-1,3-diazinan-5-yl)propyl] benzoate?
The IUPAC name of [2-oxo-3-(2,4,6-trioxo-5-pentan-2-yl-1,3-diazinan-5-yl)propyl] benzoate (CID 15160043) is [2-oxo-3-(2,4,6-trioxo-5-pentan-2-yl-1,3-diazinan-5-yl)propyl] benzoate.
What is the SMILES notation for [2-oxo-3-(2,4,6-trioxo-5-pentan-2-yl-1,3-diazinan-5-yl)propyl] benzoate?
The canonical SMILES for [2-oxo-3-(2,4,6-trioxo-5-pentan-2-yl-1,3-diazinan-5-yl)propyl] benzoate is CCCC(C)C1(CC(=O)COC(=O)c2ccccc2)C(=O)NC(=O)NC1=O.
What is the InChIKey of [2-oxo-3-(2,4,6-trioxo-5-pentan-2-yl-1,3-diazinan-5-yl)propyl] benzoate?
The InChIKey is SXZJRMDSAJZWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O6/c1-3-7-12(2)19(16(24)20-18(26)21-17(19)25)10-14(22)11-27-15(23)13-8-5-4-6-9-13/h4-6,8-9,12H,3,7,10-11H2,1-2H3,(H2,20,21,24,25,26).
What are the key properties of [2-oxo-3-(2,4,6-trioxo-5-pentan-2-yl-1,3-diazinan-5-yl)propyl] benzoate?
[2-oxo-3-(2,4,6-trioxo-5-pentan-2-yl-1,3-diazinan-5-yl)propyl] benzoate has a molecular weight of 374.39 g/mol, XLogP of 1.59, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-3-(2,4,6-trioxo-5-pentan-2-yl-1,3-diazinan-5-yl)propyl] benzoate is sourced from PubChem (CID 15160043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).