methyl 3-[3-(3-methoxy-3-oxopropyl)-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate

C12H17N3O7 — CID 58463185

IUPACmethyl 3-[3-(3-methoxy-3-oxopropyl)-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate
SMILESCOC(=O)CCn1c(=O)n(C)c(=O)n(CCC(=O)OC)c1=O
InChIInChI=1S/C12H17N3O7/c1-13-10(18)14(6-4-8(16)21-2)12(20)15(11(13)19)7-5-9(17)22-3/h4-7H2,1-3H3
InChIKeyUVNGLUYBCZWIGY-UHFFFAOYSA-N
MW315.28 g/mol
LogP-2.17
Rot. Bonds6

About methyl 3-[3-(3-methoxy-3-oxopropyl)-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate

methyl 3-[3-(3-methoxy-3-oxopropyl)-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate (PubChem CID 58463185) has the molecular formula C12H17N3O7 and a molecular weight of 315.28 g/mol. Its IUPAC name is methyl 3-[3-(3-methoxy-3-oxopropyl)-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3-(3-methoxy-3-oxopropyl)-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate
PubChem CID58463185
Molecular FormulaC12H17N3O7
Molecular Weight315.28 g/mol
Exact Mass315.11
IUPAC Namemethyl 3-[3-(3-methoxy-3-oxopropyl)-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate
SMILESCOC(=O)CCn1c(=O)n(C)c(=O)n(CCC(=O)OC)c1=O
InChIInChI=1S/C12H17N3O7/c1-13-10(18)14(6-4-8(16)21-2)12(20)15(11(13)19)7-5-9(17)22-3/h4-7H2,1-3H3
InChIKeyUVNGLUYBCZWIGY-UHFFFAOYSA-N
XLogP-2.17
TPSA118.60 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.28
LogP ≤ 5-2.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(3-methoxy-3-oxopropyl)-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate?
The IUPAC name of methyl 3-[3-(3-methoxy-3-oxopropyl)-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate (CID 58463185) is methyl 3-[3-(3-methoxy-3-oxopropyl)-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate.
What is the SMILES notation for methyl 3-[3-(3-methoxy-3-oxopropyl)-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate?
The canonical SMILES for methyl 3-[3-(3-methoxy-3-oxopropyl)-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate is COC(=O)CCn1c(=O)n(C)c(=O)n(CCC(=O)OC)c1=O.
What is the InChIKey of methyl 3-[3-(3-methoxy-3-oxopropyl)-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate?
The InChIKey is UVNGLUYBCZWIGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O7/c1-13-10(18)14(6-4-8(16)21-2)12(20)15(11(13)19)7-5-9(17)22-3/h4-7H2,1-3H3.
What are the key properties of methyl 3-[3-(3-methoxy-3-oxopropyl)-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate?
methyl 3-[3-(3-methoxy-3-oxopropyl)-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate has a molecular weight of 315.28 g/mol, XLogP of -2.17, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(3-methoxy-3-oxopropyl)-5-methyl-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate is sourced from PubChem (CID 58463185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).