[(2S)-2-acetyloxy-4-(2,4-dioxo-1,3-diazinan-1-yl)butyl] acetate

C12H18N2O6 — CID 70910225

IUPAC[(2S)-2-acetyloxy-4-(2,4-dioxo-1,3-diazinan-1-yl)butyl] acetate
SMILESCC(=O)OC[C@H](CCN1CCC(=O)NC1=O)OC(C)=O
InChIInChI=1S/C12H18N2O6/c1-8(15)19-7-10(20-9(2)16)3-5-14-6-4-11(17)13-12(14)18/h10H,3-7H2,1-2H3,(H,13,17,18)/t10-/m0/s1
InChIKeyVDXLYMYWPAGXDS-JTQLQIEISA-N
MW286.28 g/mol
LogP-0.19
Rot. Bonds6

About [(2S)-2-acetyloxy-4-(2,4-dioxo-1,3-diazinan-1-yl)butyl] acetate

[(2S)-2-acetyloxy-4-(2,4-dioxo-1,3-diazinan-1-yl)butyl] acetate (PubChem CID 70910225) has the molecular formula C12H18N2O6 and a molecular weight of 286.28 g/mol. Its IUPAC name is [(2S)-2-acetyloxy-4-(2,4-dioxo-1,3-diazinan-1-yl)butyl] acetate.

Molecular Properties

Compound Name[(2S)-2-acetyloxy-4-(2,4-dioxo-1,3-diazinan-1-yl)butyl] acetate
PubChem CID70910225
Molecular FormulaC12H18N2O6
Molecular Weight286.28 g/mol
Exact Mass286.12
IUPAC Name[(2S)-2-acetyloxy-4-(2,4-dioxo-1,3-diazinan-1-yl)butyl] acetate
SMILESCC(=O)OC[C@H](CCN1CCC(=O)NC1=O)OC(C)=O
InChIInChI=1S/C12H18N2O6/c1-8(15)19-7-10(20-9(2)16)3-5-14-6-4-11(17)13-12(14)18/h10H,3-7H2,1-2H3,(H,13,17,18)/t10-/m0/s1
InChIKeyVDXLYMYWPAGXDS-JTQLQIEISA-N
XLogP-0.19
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 5-0.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[5-(2,4-Dioxo-1,3-diazinan-1-yl)-2-ethyl-4-fluorooxolan-3-yl] acetate
CID 76741739
5-Fluoro-1-[4-(2-methoxyethoxy)butyl]-1,3-diazinane-2,4,6-trione
CID 116022667
[(2S,5R)-5-(2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl acetate
CID 53951490
Butyl 3-[2,4,6-trioxo-3-(3-oxobutyl)-1,3,5-triazinan-1-yl]propanoate
CID 58133245
[(2R,5R)-3-acetyloxy-5-(2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl acetate
CID 69636911
[(2S)-2-acetyloxy-4-(5-bromo-2,4-dioxo-1,3-diazinan-1-yl)butyl] acetate
CID 89092593
2-[2-(2-Methoxypropoxy)propoxy]propyl 3-[3-[3-[2-[2-(2-methoxypropoxy)propoxy]propoxy]-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate
CID 134392268
[3-Acetyloxy-5-(2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl acetate
CID 73800303
Methyl 4-[3-(methylcarbamoylamino)-3-oxopropyl]morpholine-2-carboxylate
CID 78926490
1-[3-(2-Methoxyethoxy)propyl]-1,3-diazinane-2,4-dione
CID 105677194
1-(2,3-Dimethoxypropyl)-1,3-diazinane-2,4-dione
CID 105713281
5-Methyl-1-(4-propan-2-yloxybutyl)-1,3-diazinane-2,4,6-trione
CID 106006121

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-acetyloxy-4-(2,4-dioxo-1,3-diazinan-1-yl)butyl] acetate?
The IUPAC name of [(2S)-2-acetyloxy-4-(2,4-dioxo-1,3-diazinan-1-yl)butyl] acetate (CID 70910225) is [(2S)-2-acetyloxy-4-(2,4-dioxo-1,3-diazinan-1-yl)butyl] acetate.
What is the SMILES notation for [(2S)-2-acetyloxy-4-(2,4-dioxo-1,3-diazinan-1-yl)butyl] acetate?
The canonical SMILES for [(2S)-2-acetyloxy-4-(2,4-dioxo-1,3-diazinan-1-yl)butyl] acetate is CC(=O)OC[C@H](CCN1CCC(=O)NC1=O)OC(C)=O.
What is the InChIKey of [(2S)-2-acetyloxy-4-(2,4-dioxo-1,3-diazinan-1-yl)butyl] acetate?
The InChIKey is VDXLYMYWPAGXDS-JTQLQIEISA-N. The full InChI is InChI=1S/C12H18N2O6/c1-8(15)19-7-10(20-9(2)16)3-5-14-6-4-11(17)13-12(14)18/h10H,3-7H2,1-2H3,(H,13,17,18)/t10-/m0/s1.
What are the key properties of [(2S)-2-acetyloxy-4-(2,4-dioxo-1,3-diazinan-1-yl)butyl] acetate?
[(2S)-2-acetyloxy-4-(2,4-dioxo-1,3-diazinan-1-yl)butyl] acetate has a molecular weight of 286.28 g/mol, XLogP of -0.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-acetyloxy-4-(2,4-dioxo-1,3-diazinan-1-yl)butyl] acetate is sourced from PubChem (CID 70910225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).