3-(3,5-dibutyl-2,4,6-trioxo-1,3,5-triazinan-1-yl)propanoic acid

C14H23N3O5 — CID 23083497

IUPAC3-(3,5-dibutyl-2,4,6-trioxo-1,3,5-triazinan-1-yl)propanoic acid
SMILESCCCCn1c(=O)n(CCCC)c(=O)n(CCC(=O)O)c1=O
InChIInChI=1S/C14H23N3O5/c1-3-5-8-15-12(20)16(9-6-4-2)14(22)17(13(15)21)10-7-11(18)19/h3-10H2,1-2H3,(H,18,19)
InChIKeyWNTOZZWINBESEA-UHFFFAOYSA-N
MW313.35 g/mol
LogP0.25
Rot. Bonds9

About 3-(3,5-dibutyl-2,4,6-trioxo-1,3,5-triazinan-1-yl)propanoic acid

3-(3,5-dibutyl-2,4,6-trioxo-1,3,5-triazinan-1-yl)propanoic acid (PubChem CID 23083497) has the molecular formula C14H23N3O5 and a molecular weight of 313.35 g/mol. Its IUPAC name is 3-(3,5-dibutyl-2,4,6-trioxo-1,3,5-triazinan-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(3,5-dibutyl-2,4,6-trioxo-1,3,5-triazinan-1-yl)propanoic acid
PubChem CID23083497
Molecular FormulaC14H23N3O5
Molecular Weight313.35 g/mol
Exact Mass313.16
IUPAC Name3-(3,5-dibutyl-2,4,6-trioxo-1,3,5-triazinan-1-yl)propanoic acid
SMILESCCCCn1c(=O)n(CCCC)c(=O)n(CCC(=O)O)c1=O
InChIInChI=1S/C14H23N3O5/c1-3-5-8-15-12(20)16(9-6-4-2)14(22)17(13(15)21)10-7-11(18)19/h3-10H2,1-2H3,(H,18,19)
InChIKeyWNTOZZWINBESEA-UHFFFAOYSA-N
XLogP0.25
TPSA103.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dibutyl-2,4,6-trioxo-1,3,5-triazinan-1-yl)propanoic acid?
The IUPAC name of 3-(3,5-dibutyl-2,4,6-trioxo-1,3,5-triazinan-1-yl)propanoic acid (CID 23083497) is 3-(3,5-dibutyl-2,4,6-trioxo-1,3,5-triazinan-1-yl)propanoic acid.
What is the SMILES notation for 3-(3,5-dibutyl-2,4,6-trioxo-1,3,5-triazinan-1-yl)propanoic acid?
The canonical SMILES for 3-(3,5-dibutyl-2,4,6-trioxo-1,3,5-triazinan-1-yl)propanoic acid is CCCCn1c(=O)n(CCCC)c(=O)n(CCC(=O)O)c1=O.
What is the InChIKey of 3-(3,5-dibutyl-2,4,6-trioxo-1,3,5-triazinan-1-yl)propanoic acid?
The InChIKey is WNTOZZWINBESEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O5/c1-3-5-8-15-12(20)16(9-6-4-2)14(22)17(13(15)21)10-7-11(18)19/h3-10H2,1-2H3,(H,18,19).
What are the key properties of 3-(3,5-dibutyl-2,4,6-trioxo-1,3,5-triazinan-1-yl)propanoic acid?
3-(3,5-dibutyl-2,4,6-trioxo-1,3,5-triazinan-1-yl)propanoic acid has a molecular weight of 313.35 g/mol, XLogP of 0.25, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dibutyl-2,4,6-trioxo-1,3,5-triazinan-1-yl)propanoic acid is sourced from PubChem (CID 23083497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).