2-(5-butan-2-yl-2,4,6-trioxo-1,3-diazinan-5-yl)acetic acid

C10H14N2O5 — CID 18408277

IUPAC2-(5-butan-2-yl-2,4,6-trioxo-1,3-diazinan-5-yl)acetic acid
SMILESCCC(C)C1(CC(=O)O)C(=O)NC(=O)NC1=O
InChIInChI=1S/C10H14N2O5/c1-3-5(2)10(4-6(13)14)7(15)11-9(17)12-8(10)16/h5H,3-4H2,1-2H3,(H,13,14)(H2,11,12,15,16,17)
InChIKeyDXXFBPSBSHMTGJ-UHFFFAOYSA-N
MW242.23 g/mol
LogP-0.14
Rot. Bonds4

About 2-(5-butan-2-yl-2,4,6-trioxo-1,3-diazinan-5-yl)acetic acid

2-(5-butan-2-yl-2,4,6-trioxo-1,3-diazinan-5-yl)acetic acid (PubChem CID 18408277) has the molecular formula C10H14N2O5 and a molecular weight of 242.23 g/mol. Its IUPAC name is 2-(5-butan-2-yl-2,4,6-trioxo-1,3-diazinan-5-yl)acetic acid.

Molecular Properties

Compound Name2-(5-butan-2-yl-2,4,6-trioxo-1,3-diazinan-5-yl)acetic acid
PubChem CID18408277
Molecular FormulaC10H14N2O5
Molecular Weight242.23 g/mol
Exact Mass242.09
IUPAC Name2-(5-butan-2-yl-2,4,6-trioxo-1,3-diazinan-5-yl)acetic acid
SMILESCCC(C)C1(CC(=O)O)C(=O)NC(=O)NC1=O
InChIInChI=1S/C10H14N2O5/c1-3-5(2)10(4-6(13)14)7(15)11-9(17)12-8(10)16/h5H,3-4H2,1-2H3,(H,13,14)(H2,11,12,15,16,17)
InChIKeyDXXFBPSBSHMTGJ-UHFFFAOYSA-N
XLogP-0.14
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 5-0.14
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 2-(5-butan-2-yl-2,4,6-trioxo-1,3-diazinan-5-yl)acetic acid?
The IUPAC name of 2-(5-butan-2-yl-2,4,6-trioxo-1,3-diazinan-5-yl)acetic acid (CID 18408277) is 2-(5-butan-2-yl-2,4,6-trioxo-1,3-diazinan-5-yl)acetic acid.
What is the SMILES notation for 2-(5-butan-2-yl-2,4,6-trioxo-1,3-diazinan-5-yl)acetic acid?
The canonical SMILES for 2-(5-butan-2-yl-2,4,6-trioxo-1,3-diazinan-5-yl)acetic acid is CCC(C)C1(CC(=O)O)C(=O)NC(=O)NC1=O.
What is the InChIKey of 2-(5-butan-2-yl-2,4,6-trioxo-1,3-diazinan-5-yl)acetic acid?
The InChIKey is DXXFBPSBSHMTGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O5/c1-3-5(2)10(4-6(13)14)7(15)11-9(17)12-8(10)16/h5H,3-4H2,1-2H3,(H,13,14)(H2,11,12,15,16,17).
What are the key properties of 2-(5-butan-2-yl-2,4,6-trioxo-1,3-diazinan-5-yl)acetic acid?
2-(5-butan-2-yl-2,4,6-trioxo-1,3-diazinan-5-yl)acetic acid has a molecular weight of 242.23 g/mol, XLogP of -0.14, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-butan-2-yl-2,4,6-trioxo-1,3-diazinan-5-yl)acetic acid is sourced from PubChem (CID 18408277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).