tert-butyl 2,4-dioxo-1,3,7-triazaspiro[4.4]nonane-7-carboxylate

C11H17N3O4 — CID 71756687

IUPACtert-butyl 2,4-dioxo-1,3,7-triazaspiro[4.4]nonane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(C1)NC(=O)NC2=O
InChIInChI=1S/C11H17N3O4/c1-10(2,3)18-9(17)14-5-4-11(6-14)7(15)12-8(16)13-11/h4-6H2,1-3H3,(H2,12,13,15,16)
InChIKeyVLKKAIKVRQFMFD-UHFFFAOYSA-N
MW255.27 g/mol
LogP0.21
Rot. Bonds

About tert-butyl 2,4-dioxo-1,3,7-triazaspiro[4.4]nonane-7-carboxylate

tert-butyl 2,4-dioxo-1,3,7-triazaspiro[4.4]nonane-7-carboxylate (PubChem CID 71756687) has the molecular formula C11H17N3O4 and a molecular weight of 255.27 g/mol. Its IUPAC name is tert-butyl 2,4-dioxo-1,3,7-triazaspiro[4.4]nonane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2,4-dioxo-1,3,7-triazaspiro[4.4]nonane-7-carboxylate
PubChem CID71756687
Molecular FormulaC11H17N3O4
Molecular Weight255.27 g/mol
Exact Mass255.12
IUPAC Nametert-butyl 2,4-dioxo-1,3,7-triazaspiro[4.4]nonane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(C1)NC(=O)NC2=O
InChIInChI=1S/C11H17N3O4/c1-10(2,3)18-9(17)14-5-4-11(6-14)7(15)12-8(16)13-11/h4-6H2,1-3H3,(H2,12,13,15,16)
InChIKeyVLKKAIKVRQFMFD-UHFFFAOYSA-N
XLogP0.21
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,4-dioxo-1,3,7-triazaspiro[4.4]nonane-7-carboxylate?
The IUPAC name of tert-butyl 2,4-dioxo-1,3,7-triazaspiro[4.4]nonane-7-carboxylate (CID 71756687) is tert-butyl 2,4-dioxo-1,3,7-triazaspiro[4.4]nonane-7-carboxylate.
What is the SMILES notation for tert-butyl 2,4-dioxo-1,3,7-triazaspiro[4.4]nonane-7-carboxylate?
The canonical SMILES for tert-butyl 2,4-dioxo-1,3,7-triazaspiro[4.4]nonane-7-carboxylate is CC(C)(C)OC(=O)N1CCC2(C1)NC(=O)NC2=O.
What is the InChIKey of tert-butyl 2,4-dioxo-1,3,7-triazaspiro[4.4]nonane-7-carboxylate?
The InChIKey is VLKKAIKVRQFMFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O4/c1-10(2,3)18-9(17)14-5-4-11(6-14)7(15)12-8(16)13-11/h4-6H2,1-3H3,(H2,12,13,15,16).
What are the key properties of tert-butyl 2,4-dioxo-1,3,7-triazaspiro[4.4]nonane-7-carboxylate?
tert-butyl 2,4-dioxo-1,3,7-triazaspiro[4.4]nonane-7-carboxylate has a molecular weight of 255.27 g/mol, XLogP of 0.21, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,4-dioxo-1,3,7-triazaspiro[4.4]nonane-7-carboxylate is sourced from PubChem (CID 71756687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).