7-[(3-methyl-1,2-oxazol-5-yl)methyl]-5,7-diazaspiro[2.5]octane-4,6,8-trione

C11H11N3O4 — CID 112599878

IUPAC7-[(3-methyl-1,2-oxazol-5-yl)methyl]-5,7-diazaspiro[2.5]octane-4,6,8-trione
SMILESCc1cc(CN2C(=O)NC(=O)C3(CC3)C2=O)on1
InChIInChI=1S/C11H11N3O4/c1-6-4-7(18-13-6)5-14-9(16)11(2-3-11)8(15)12-10(14)17/h4H,2-3,5H2,1H3,(H,12,15,17)
InChIKeyKYUIHTCRBIEFAQ-UHFFFAOYSA-N
MW249.23 g/mol
LogP0.34
Rot. Bonds2

About 7-[(3-methyl-1,2-oxazol-5-yl)methyl]-5,7-diazaspiro[2.5]octane-4,6,8-trione

7-[(3-methyl-1,2-oxazol-5-yl)methyl]-5,7-diazaspiro[2.5]octane-4,6,8-trione (PubChem CID 112599878) has the molecular formula C11H11N3O4 and a molecular weight of 249.23 g/mol. Its IUPAC name is 7-[(3-methyl-1,2-oxazol-5-yl)methyl]-5,7-diazaspiro[2.5]octane-4,6,8-trione.

Molecular Properties

Compound Name7-[(3-methyl-1,2-oxazol-5-yl)methyl]-5,7-diazaspiro[2.5]octane-4,6,8-trione
PubChem CID112599878
Molecular FormulaC11H11N3O4
Molecular Weight249.23 g/mol
Exact Mass249.07
IUPAC Name7-[(3-methyl-1,2-oxazol-5-yl)methyl]-5,7-diazaspiro[2.5]octane-4,6,8-trione
SMILESCc1cc(CN2C(=O)NC(=O)C3(CC3)C2=O)on1
InChIInChI=1S/C11H11N3O4/c1-6-4-7(18-13-6)5-14-9(16)11(2-3-11)8(15)12-10(14)17/h4H,2-3,5H2,1H3,(H,12,15,17)
InChIKeyKYUIHTCRBIEFAQ-UHFFFAOYSA-N
XLogP0.34
TPSA92.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.23
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 7-[(3-methyl-1,2-oxazol-5-yl)methyl]-5,7-diazaspiro[2.5]octane-4,6,8-trione?
The IUPAC name of 7-[(3-methyl-1,2-oxazol-5-yl)methyl]-5,7-diazaspiro[2.5]octane-4,6,8-trione (CID 112599878) is 7-[(3-methyl-1,2-oxazol-5-yl)methyl]-5,7-diazaspiro[2.5]octane-4,6,8-trione.
What is the SMILES notation for 7-[(3-methyl-1,2-oxazol-5-yl)methyl]-5,7-diazaspiro[2.5]octane-4,6,8-trione?
The canonical SMILES for 7-[(3-methyl-1,2-oxazol-5-yl)methyl]-5,7-diazaspiro[2.5]octane-4,6,8-trione is Cc1cc(CN2C(=O)NC(=O)C3(CC3)C2=O)on1.
What is the InChIKey of 7-[(3-methyl-1,2-oxazol-5-yl)methyl]-5,7-diazaspiro[2.5]octane-4,6,8-trione?
The InChIKey is KYUIHTCRBIEFAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O4/c1-6-4-7(18-13-6)5-14-9(16)11(2-3-11)8(15)12-10(14)17/h4H,2-3,5H2,1H3,(H,12,15,17).
What are the key properties of 7-[(3-methyl-1,2-oxazol-5-yl)methyl]-5,7-diazaspiro[2.5]octane-4,6,8-trione?
7-[(3-methyl-1,2-oxazol-5-yl)methyl]-5,7-diazaspiro[2.5]octane-4,6,8-trione has a molecular weight of 249.23 g/mol, XLogP of 0.34, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-methyl-1,2-oxazol-5-yl)methyl]-5,7-diazaspiro[2.5]octane-4,6,8-trione is sourced from PubChem (CID 112599878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).