(2-hydroxy-3-methoxypropyl) 3-[2,4,6-trioxo-3-(3-oxobutyl)-1,3,5-triazinan-1-yl]propanoate

C14H21N3O8 — CID 58133252

IUPAC(2-hydroxy-3-methoxypropyl) 3-[2,4,6-trioxo-3-(3-oxobutyl)-1,3,5-triazinan-1-yl]propanoate
SMILESCOCC(O)COC(=O)CCn1c(=O)[nH]c(=O)n(CCC(C)=O)c1=O
InChIInChI=1S/C14H21N3O8/c1-9(18)3-5-16-12(21)15-13(22)17(14(16)23)6-4-11(20)25-8-10(19)7-24-2/h10,19H,3-8H2,1-2H3,(H,15,21,22)
InChIKeyYYCKPSFGNURICL-UHFFFAOYSA-N
MW359.34 g/mol
LogP-2.38
Rot. Bonds10

About (2-hydroxy-3-methoxypropyl) 3-[2,4,6-trioxo-3-(3-oxobutyl)-1,3,5-triazinan-1-yl]propanoate

(2-hydroxy-3-methoxypropyl) 3-[2,4,6-trioxo-3-(3-oxobutyl)-1,3,5-triazinan-1-yl]propanoate (PubChem CID 58133252) has the molecular formula C14H21N3O8 and a molecular weight of 359.34 g/mol. Its IUPAC name is (2-hydroxy-3-methoxypropyl) 3-[2,4,6-trioxo-3-(3-oxobutyl)-1,3,5-triazinan-1-yl]propanoate.

Molecular Properties

Compound Name(2-hydroxy-3-methoxypropyl) 3-[2,4,6-trioxo-3-(3-oxobutyl)-1,3,5-triazinan-1-yl]propanoate
PubChem CID58133252
Molecular FormulaC14H21N3O8
Molecular Weight359.34 g/mol
Exact Mass359.13
IUPAC Name(2-hydroxy-3-methoxypropyl) 3-[2,4,6-trioxo-3-(3-oxobutyl)-1,3,5-triazinan-1-yl]propanoate
SMILESCOCC(O)COC(=O)CCn1c(=O)[nH]c(=O)n(CCC(C)=O)c1=O
InChIInChI=1S/C14H21N3O8/c1-9(18)3-5-16-12(21)15-13(22)17(14(16)23)6-4-11(20)25-8-10(19)7-24-2/h10,19H,3-8H2,1-2H3,(H,15,21,22)
InChIKeyYYCKPSFGNURICL-UHFFFAOYSA-N
XLogP-2.38
TPSA149.69 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.34
LogP ≤ 5-2.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

CID 58463156
CID 58463156
CID 58463157
CID 58463157
2,3-Dihydroxypropyl 3-[3-[3-(2,3-dihydroxypropoxy)-3-oxopropyl]-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate
CID 59503056
Propyl 3-[3-[3-(2-hydroxyethoxy)-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate
CID 68216692
Butyl 3-[3-[3-(3-hydroxypropoxy)-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate
CID 68216693
Pentan-2-yl 3-[3-[3-(4-hydroxybutan-2-yloxy)-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate
CID 68216702
[2-Hydroxy-3-(2,4,6-trioxo-1,3,5-triazinan-1-yl)propyl] acetate
CID 69865460
3-[3-[3-[2-Hydroxy-3-[3-[3-(3-methoxy-3-oxopropyl)-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoyloxy]propoxy]-3-oxopropyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoic acid
CID 118680083
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
2-[2-(2-Methoxypropoxy)propoxy]propyl 3-[6-hydroxy-3-[3-[2-[2-(2-methoxypropoxy)propoxy]propoxy]-3-oxopropyl]-2,4-dioxo-1,3,5-triazinan-1-yl]propanoate
CID 134396094
[3-[3-(3-Acetyloxy-2-hydroxypropyl)-5-butyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-hydroxypropyl] acetate
CID 145686471
3-[2-Hydroxy-3-methyl-5-[3-(oxiran-2-ylmethoxy)-3-oxopropyl]-4,6-dioxo-1,3,5-triazinan-1-yl]propanoic acid
CID 155066249

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-3-methoxypropyl) 3-[2,4,6-trioxo-3-(3-oxobutyl)-1,3,5-triazinan-1-yl]propanoate?
The IUPAC name of (2-hydroxy-3-methoxypropyl) 3-[2,4,6-trioxo-3-(3-oxobutyl)-1,3,5-triazinan-1-yl]propanoate (CID 58133252) is (2-hydroxy-3-methoxypropyl) 3-[2,4,6-trioxo-3-(3-oxobutyl)-1,3,5-triazinan-1-yl]propanoate.
What is the SMILES notation for (2-hydroxy-3-methoxypropyl) 3-[2,4,6-trioxo-3-(3-oxobutyl)-1,3,5-triazinan-1-yl]propanoate?
The canonical SMILES for (2-hydroxy-3-methoxypropyl) 3-[2,4,6-trioxo-3-(3-oxobutyl)-1,3,5-triazinan-1-yl]propanoate is COCC(O)COC(=O)CCn1c(=O)[nH]c(=O)n(CCC(C)=O)c1=O.
What is the InChIKey of (2-hydroxy-3-methoxypropyl) 3-[2,4,6-trioxo-3-(3-oxobutyl)-1,3,5-triazinan-1-yl]propanoate?
The InChIKey is YYCKPSFGNURICL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O8/c1-9(18)3-5-16-12(21)15-13(22)17(14(16)23)6-4-11(20)25-8-10(19)7-24-2/h10,19H,3-8H2,1-2H3,(H,15,21,22).
What are the key properties of (2-hydroxy-3-methoxypropyl) 3-[2,4,6-trioxo-3-(3-oxobutyl)-1,3,5-triazinan-1-yl]propanoate?
(2-hydroxy-3-methoxypropyl) 3-[2,4,6-trioxo-3-(3-oxobutyl)-1,3,5-triazinan-1-yl]propanoate has a molecular weight of 359.34 g/mol, XLogP of -2.38, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-3-methoxypropyl) 3-[2,4,6-trioxo-3-(3-oxobutyl)-1,3,5-triazinan-1-yl]propanoate is sourced from PubChem (CID 58133252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).