tert-butyl 3,5-dioxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate

C13H21N3O4 — CID 130597040

IUPACtert-butyl 3,5-dioxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)NCC(=O)NC2=O
InChIInChI=1S/C13H21N3O4/c1-12(2,3)20-11(19)16-6-4-13(5-7-16)10(18)15-9(17)8-14-13/h14H,4-8H2,1-3H3,(H,15,17,18)
InChIKeyUNAVWERHNYDVGJ-UHFFFAOYSA-N
MW283.33 g/mol
LogP0.00
Rot. Bonds

About tert-butyl 3,5-dioxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate

tert-butyl 3,5-dioxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate (PubChem CID 130597040) has the molecular formula C13H21N3O4 and a molecular weight of 283.33 g/mol. Its IUPAC name is tert-butyl 3,5-dioxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 3,5-dioxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate
PubChem CID130597040
Molecular FormulaC13H21N3O4
Molecular Weight283.33 g/mol
Exact Mass283.15
IUPAC Nametert-butyl 3,5-dioxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)NCC(=O)NC2=O
InChIInChI=1S/C13H21N3O4/c1-12(2,3)20-11(19)16-6-4-13(5-7-16)10(18)15-9(17)8-14-13/h14H,4-8H2,1-3H3,(H,15,17,18)
InChIKeyUNAVWERHNYDVGJ-UHFFFAOYSA-N
XLogP0.00
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 50.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 8,10-dioxo-2,6,9-triazaspiro[4.5]decane-2-carboxylate
CID 130941465
tert-butyl 2-methyl-3,5-dioxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate
CID 130597122
tert-butyl 4-methyl-5-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate
CID 155892410
tert-butyl 1-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate
CID 151169776
tert-butyl 6-azaspiro[2.5]octane-6-carboxylate;methane
CID 177036398
tert-butyl 4,4-difluoro-1,8-diazaspiro[4.5]decane-8-carboxylate;hydrochloride
CID 115053505
tert-butyl 4-oxo-1,9-diazaspiro[5.5]undecane-9-carboxylate
CID 82379511
tert-butyl 4-hydroxy-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 86709491
tert-butyl 4-hydroxy-4-[(1S)-2-oxocyclopentyl]piperidine-1-carboxylate
CID 124747622
tert-butyl 4-hydroxy-4-[(1R)-2-oxocyclopentyl]piperidine-1-carboxylate
CID 124747623
tert-butyl (5R)-1-oxo-2,9-diazaspiro[4.6]undecane-9-carboxylate
CID 124518584
tert-butyl 4-carbonofluoridoyl-4-methylpiperidine-1-carboxylate
CID 145108017

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,5-dioxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate?
The IUPAC name of tert-butyl 3,5-dioxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate (CID 130597040) is tert-butyl 3,5-dioxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate.
What is the SMILES notation for tert-butyl 3,5-dioxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate?
The canonical SMILES for tert-butyl 3,5-dioxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)NCC(=O)NC2=O.
What is the InChIKey of tert-butyl 3,5-dioxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate?
The InChIKey is UNAVWERHNYDVGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4/c1-12(2,3)20-11(19)16-6-4-13(5-7-16)10(18)15-9(17)8-14-13/h14H,4-8H2,1-3H3,(H,15,17,18).
What are the key properties of tert-butyl 3,5-dioxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate?
tert-butyl 3,5-dioxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate has a molecular weight of 283.33 g/mol, XLogP of 0.00, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,5-dioxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate is sourced from PubChem (CID 130597040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).