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

C14H21N3O6 — CID 58133245

IUPACbutyl 3-[2,4,6-trioxo-3-(3-oxobutyl)-1,3,5-triazinan-1-yl]propanoate
SMILESCCCCOC(=O)CCn1c(=O)[nH]c(=O)n(CCC(C)=O)c1=O
InChIInChI=1S/C14H21N3O6/c1-3-4-9-23-11(19)6-8-17-13(21)15-12(20)16(14(17)22)7-5-10(2)18/h3-9H2,1-2H3,(H,15,20,21)
InChIKeyOLJQZOLRUVVKDA-UHFFFAOYSA-N
MW327.34 g/mol
LogP-0.59
Rot. Bonds9

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

butyl 3-[2,4,6-trioxo-3-(3-oxobutyl)-1,3,5-triazinan-1-yl]propanoate (PubChem CID 58133245) has the molecular formula C14H21N3O6 and a molecular weight of 327.34 g/mol. Its IUPAC name is butyl 3-[2,4,6-trioxo-3-(3-oxobutyl)-1,3,5-triazinan-1-yl]propanoate.

Molecular Properties

Compound Namebutyl 3-[2,4,6-trioxo-3-(3-oxobutyl)-1,3,5-triazinan-1-yl]propanoate
PubChem CID58133245
Molecular FormulaC14H21N3O6
Molecular Weight327.34 g/mol
Exact Mass327.14
IUPAC Namebutyl 3-[2,4,6-trioxo-3-(3-oxobutyl)-1,3,5-triazinan-1-yl]propanoate
SMILESCCCCOC(=O)CCn1c(=O)[nH]c(=O)n(CCC(C)=O)c1=O
InChIInChI=1S/C14H21N3O6/c1-3-4-9-23-11(19)6-8-17-13(21)15-12(20)16(14(17)22)7-5-10(2)18/h3-9H2,1-2H3,(H,15,20,21)
InChIKeyOLJQZOLRUVVKDA-UHFFFAOYSA-N
XLogP-0.59
TPSA120.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 5-0.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 3-[2,4,6-trioxo-3-(3-oxobutyl)-1,3,5-triazinan-1-yl]propanoate?
The IUPAC name of butyl 3-[2,4,6-trioxo-3-(3-oxobutyl)-1,3,5-triazinan-1-yl]propanoate (CID 58133245) is butyl 3-[2,4,6-trioxo-3-(3-oxobutyl)-1,3,5-triazinan-1-yl]propanoate.
What is the SMILES notation for butyl 3-[2,4,6-trioxo-3-(3-oxobutyl)-1,3,5-triazinan-1-yl]propanoate?
The canonical SMILES for butyl 3-[2,4,6-trioxo-3-(3-oxobutyl)-1,3,5-triazinan-1-yl]propanoate is CCCCOC(=O)CCn1c(=O)[nH]c(=O)n(CCC(C)=O)c1=O.
What is the InChIKey of butyl 3-[2,4,6-trioxo-3-(3-oxobutyl)-1,3,5-triazinan-1-yl]propanoate?
The InChIKey is OLJQZOLRUVVKDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O6/c1-3-4-9-23-11(19)6-8-17-13(21)15-12(20)16(14(17)22)7-5-10(2)18/h3-9H2,1-2H3,(H,15,20,21).
What are the key properties of butyl 3-[2,4,6-trioxo-3-(3-oxobutyl)-1,3,5-triazinan-1-yl]propanoate?
butyl 3-[2,4,6-trioxo-3-(3-oxobutyl)-1,3,5-triazinan-1-yl]propanoate has a molecular weight of 327.34 g/mol, XLogP of -0.59, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-[2,4,6-trioxo-3-(3-oxobutyl)-1,3,5-triazinan-1-yl]propanoate is sourced from PubChem (CID 58133245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).