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

C15H21N3O9 — CID 11211383

IUPACmethyl 3-[3,5-bis(3-methoxy-3-oxopropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate
SMILESCOC(=O)CCn1c(=O)n(CCC(=O)OC)c(=O)n(CCC(=O)OC)c1=O
InChIInChI=1S/C15H21N3O9/c1-25-10(19)4-7-16-13(22)17(8-5-11(20)26-2)15(24)18(14(16)23)9-6-12(21)27-3/h4-9H2,1-3H3
InChIKeyYVWHNSXUEXCOKA-UHFFFAOYSA-N
MW387.35 g/mol
LogP-2.14
Rot. Bonds9

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

methyl 3-[3,5-bis(3-methoxy-3-oxopropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate (PubChem CID 11211383) has the molecular formula C15H21N3O9 and a molecular weight of 387.35 g/mol. Its IUPAC name is methyl 3-[3,5-bis(3-methoxy-3-oxopropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3,5-bis(3-methoxy-3-oxopropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate
PubChem CID11211383
Molecular FormulaC15H21N3O9
Molecular Weight387.35 g/mol
Exact Mass387.13
IUPAC Namemethyl 3-[3,5-bis(3-methoxy-3-oxopropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate
SMILESCOC(=O)CCn1c(=O)n(CCC(=O)OC)c(=O)n(CCC(=O)OC)c1=O
InChIInChI=1S/C15H21N3O9/c1-25-10(19)4-7-16-13(22)17(8-5-11(20)26-2)15(24)18(14(16)23)9-6-12(21)27-3/h4-9H2,1-3H3
InChIKeyYVWHNSXUEXCOKA-UHFFFAOYSA-N
XLogP-2.14
TPSA144.90 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.35
LogP ≤ 5-2.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3,5-bis(3-methoxy-3-oxopropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate?
The IUPAC name of methyl 3-[3,5-bis(3-methoxy-3-oxopropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate (CID 11211383) is methyl 3-[3,5-bis(3-methoxy-3-oxopropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate.
What is the SMILES notation for methyl 3-[3,5-bis(3-methoxy-3-oxopropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate?
The canonical SMILES for methyl 3-[3,5-bis(3-methoxy-3-oxopropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate is COC(=O)CCn1c(=O)n(CCC(=O)OC)c(=O)n(CCC(=O)OC)c1=O.
What is the InChIKey of methyl 3-[3,5-bis(3-methoxy-3-oxopropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate?
The InChIKey is YVWHNSXUEXCOKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O9/c1-25-10(19)4-7-16-13(22)17(8-5-11(20)26-2)15(24)18(14(16)23)9-6-12(21)27-3/h4-9H2,1-3H3.
What are the key properties of methyl 3-[3,5-bis(3-methoxy-3-oxopropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate?
methyl 3-[3,5-bis(3-methoxy-3-oxopropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate has a molecular weight of 387.35 g/mol, XLogP of -2.14, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3,5-bis(3-methoxy-3-oxopropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoate is sourced from PubChem (CID 11211383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).