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

C12H13N3O4 — CID 106377433

IUPAC7-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5,7-diazaspiro[2.5]octane-4,6,8-trione
SMILESCc1nc(CN2C(=O)NC(=O)C3(CC3)C2=O)oc1C
InChIInChI=1S/C12H13N3O4/c1-6-7(2)19-8(13-6)5-15-10(17)12(3-4-12)9(16)14-11(15)18/h3-5H2,1-2H3,(H,14,16,18)
InChIKeyZFSUKIHVBKIHIP-UHFFFAOYSA-N
MW263.25 g/mol
LogP0.65
Rot. Bonds2

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

7-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5,7-diazaspiro[2.5]octane-4,6,8-trione (PubChem CID 106377433) has the molecular formula C12H13N3O4 and a molecular weight of 263.25 g/mol. Its IUPAC name is 7-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5,7-diazaspiro[2.5]octane-4,6,8-trione.

Molecular Properties

Compound Name7-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5,7-diazaspiro[2.5]octane-4,6,8-trione
PubChem CID106377433
Molecular FormulaC12H13N3O4
Molecular Weight263.25 g/mol
Exact Mass263.09
IUPAC Name7-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5,7-diazaspiro[2.5]octane-4,6,8-trione
SMILESCc1nc(CN2C(=O)NC(=O)C3(CC3)C2=O)oc1C
InChIInChI=1S/C12H13N3O4/c1-6-7(2)19-8(13-6)5-15-10(17)12(3-4-12)9(16)14-11(15)18/h3-5H2,1-2H3,(H,14,16,18)
InChIKeyZFSUKIHVBKIHIP-UHFFFAOYSA-N
XLogP0.65
TPSA92.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 50.65
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-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5,7-diazaspiro[2.5]octane-4,6,8-trione?
The IUPAC name of 7-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5,7-diazaspiro[2.5]octane-4,6,8-trione (CID 106377433) is 7-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5,7-diazaspiro[2.5]octane-4,6,8-trione.
What is the SMILES notation for 7-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5,7-diazaspiro[2.5]octane-4,6,8-trione?
The canonical SMILES for 7-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5,7-diazaspiro[2.5]octane-4,6,8-trione is Cc1nc(CN2C(=O)NC(=O)C3(CC3)C2=O)oc1C.
What is the InChIKey of 7-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5,7-diazaspiro[2.5]octane-4,6,8-trione?
The InChIKey is ZFSUKIHVBKIHIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O4/c1-6-7(2)19-8(13-6)5-15-10(17)12(3-4-12)9(16)14-11(15)18/h3-5H2,1-2H3,(H,14,16,18).
What are the key properties of 7-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5,7-diazaspiro[2.5]octane-4,6,8-trione?
7-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5,7-diazaspiro[2.5]octane-4,6,8-trione has a molecular weight of 263.25 g/mol, XLogP of 0.65, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5,7-diazaspiro[2.5]octane-4,6,8-trione is sourced from PubChem (CID 106377433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).