5-[(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)methyl]-1,2-oxazole-3-carboxylic acid

C12H13N3O5 — CID 61397337

IUPAC5-[(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)methyl]-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)c1cc(CN2C(=O)NC3(CCCC3)C2=O)on1
InChIInChI=1S/C12H13N3O5/c16-9(17)8-5-7(20-14-8)6-15-10(18)12(13-11(15)19)3-1-2-4-12/h5H,1-4,6H2,(H,13,19)(H,16,17)
InChIKeyRUNGWSOLVAVVMP-UHFFFAOYSA-N
MW279.25 g/mol
LogP0.74
Rot. Bonds3

About 5-[(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)methyl]-1,2-oxazole-3-carboxylic acid

5-[(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)methyl]-1,2-oxazole-3-carboxylic acid (PubChem CID 61397337) has the molecular formula C12H13N3O5 and a molecular weight of 279.25 g/mol. Its IUPAC name is 5-[(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)methyl]-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)methyl]-1,2-oxazole-3-carboxylic acid
PubChem CID61397337
Molecular FormulaC12H13N3O5
Molecular Weight279.25 g/mol
Exact Mass279.09
IUPAC Name5-[(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)methyl]-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)c1cc(CN2C(=O)NC3(CCCC3)C2=O)on1
InChIInChI=1S/C12H13N3O5/c16-9(17)8-5-7(20-14-8)6-15-10(18)12(13-11(15)19)3-1-2-4-12/h5H,1-4,6H2,(H,13,19)(H,16,17)
InChIKeyRUNGWSOLVAVVMP-UHFFFAOYSA-N
XLogP0.74
TPSA112.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.25
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)methyl]-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-[(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)methyl]-1,2-oxazole-3-carboxylic acid (CID 61397337) is 5-[(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)methyl]-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-[(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)methyl]-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-[(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)methyl]-1,2-oxazole-3-carboxylic acid is O=C(O)c1cc(CN2C(=O)NC3(CCCC3)C2=O)on1.
What is the InChIKey of 5-[(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)methyl]-1,2-oxazole-3-carboxylic acid?
The InChIKey is RUNGWSOLVAVVMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O5/c16-9(17)8-5-7(20-14-8)6-15-10(18)12(13-11(15)19)3-1-2-4-12/h5H,1-4,6H2,(H,13,19)(H,16,17).
What are the key properties of 5-[(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)methyl]-1,2-oxazole-3-carboxylic acid?
5-[(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)methyl]-1,2-oxazole-3-carboxylic acid has a molecular weight of 279.25 g/mol, XLogP of 0.74, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)methyl]-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 61397337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).