4-(2,4,6-trioxo-5-pentan-2-yl-1,3-diazinan-5-yl)butanoic acid

C13H20N2O5 — CID 18408258

IUPAC4-(2,4,6-trioxo-5-pentan-2-yl-1,3-diazinan-5-yl)butanoic acid
SMILESCCCC(C)C1(CCCC(=O)O)C(=O)NC(=O)NC1=O
InChIInChI=1S/C13H20N2O5/c1-3-5-8(2)13(7-4-6-9(16)17)10(18)14-12(20)15-11(13)19/h8H,3-7H2,1-2H3,(H,16,17)(H2,14,15,18,19,20)
InChIKeyBKABUDNLXMHMSQ-UHFFFAOYSA-N
MW284.31 g/mol
LogP1.03
Rot. Bonds7

About 4-(2,4,6-trioxo-5-pentan-2-yl-1,3-diazinan-5-yl)butanoic acid

4-(2,4,6-trioxo-5-pentan-2-yl-1,3-diazinan-5-yl)butanoic acid (PubChem CID 18408258) has the molecular formula C13H20N2O5 and a molecular weight of 284.31 g/mol. Its IUPAC name is 4-(2,4,6-trioxo-5-pentan-2-yl-1,3-diazinan-5-yl)butanoic acid.

Molecular Properties

Compound Name4-(2,4,6-trioxo-5-pentan-2-yl-1,3-diazinan-5-yl)butanoic acid
PubChem CID18408258
Molecular FormulaC13H20N2O5
Molecular Weight284.31 g/mol
Exact Mass284.14
IUPAC Name4-(2,4,6-trioxo-5-pentan-2-yl-1,3-diazinan-5-yl)butanoic acid
SMILESCCCC(C)C1(CCCC(=O)O)C(=O)NC(=O)NC1=O
InChIInChI=1S/C13H20N2O5/c1-3-5-8(2)13(7-4-6-9(16)17)10(18)14-12(20)15-11(13)19/h8H,3-7H2,1-2H3,(H,16,17)(H2,14,15,18,19,20)
InChIKeyBKABUDNLXMHMSQ-UHFFFAOYSA-N
XLogP1.03
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4,6-trioxo-5-pentan-2-yl-1,3-diazinan-5-yl)butanoic acid?
The IUPAC name of 4-(2,4,6-trioxo-5-pentan-2-yl-1,3-diazinan-5-yl)butanoic acid (CID 18408258) is 4-(2,4,6-trioxo-5-pentan-2-yl-1,3-diazinan-5-yl)butanoic acid.
What is the SMILES notation for 4-(2,4,6-trioxo-5-pentan-2-yl-1,3-diazinan-5-yl)butanoic acid?
The canonical SMILES for 4-(2,4,6-trioxo-5-pentan-2-yl-1,3-diazinan-5-yl)butanoic acid is CCCC(C)C1(CCCC(=O)O)C(=O)NC(=O)NC1=O.
What is the InChIKey of 4-(2,4,6-trioxo-5-pentan-2-yl-1,3-diazinan-5-yl)butanoic acid?
The InChIKey is BKABUDNLXMHMSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O5/c1-3-5-8(2)13(7-4-6-9(16)17)10(18)14-12(20)15-11(13)19/h8H,3-7H2,1-2H3,(H,16,17)(H2,14,15,18,19,20).
What are the key properties of 4-(2,4,6-trioxo-5-pentan-2-yl-1,3-diazinan-5-yl)butanoic acid?
4-(2,4,6-trioxo-5-pentan-2-yl-1,3-diazinan-5-yl)butanoic acid has a molecular weight of 284.31 g/mol, XLogP of 1.03, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4,6-trioxo-5-pentan-2-yl-1,3-diazinan-5-yl)butanoic acid is sourced from PubChem (CID 18408258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).