tert-butyl 2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate

C12H19N3O4 — CID 3629994

IUPACtert-butyl 2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)NC(=O)NC2=O
InChIInChI=1S/C12H19N3O4/c1-11(2,3)19-10(18)15-6-4-12(5-7-15)8(16)13-9(17)14-12/h4-7H2,1-3H3,(H2,13,14,16,17)
InChIKeyDHJXKTPWDXJQEK-UHFFFAOYSA-N
MW269.30 g/mol
LogP0.60
Rot. Bonds

About tert-butyl 2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate

tert-butyl 2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate (PubChem CID 3629994) has the molecular formula C12H19N3O4 and a molecular weight of 269.30 g/mol. Its IUPAC name is tert-butyl 2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate
PubChem CID3629994
Molecular FormulaC12H19N3O4
Molecular Weight269.30 g/mol
Exact Mass269.14
IUPAC Nametert-butyl 2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)NC(=O)NC2=O
InChIInChI=1S/C12H19N3O4/c1-11(2,3)19-10(18)15-6-4-12(5-7-15)8(16)13-9(17)14-12/h4-7H2,1-3H3,(H2,13,14,16,17)
InChIKeyDHJXKTPWDXJQEK-UHFFFAOYSA-N
XLogP0.60
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,3,8-Triazaspiro(4.5)decane-2,4-dione, 8-methyl-
CID 2302260
3-Methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione hydrochloride
CID 18931313
Tert-butyl 2,4-dioxo-1,3,7-triazaspiro[4.5]decane-7-carboxylate
CID 42614218
Tert-butyl 2-oxo-1,4,8-triazaspiro(4.5)decane-8-carboxylate
CID 50853202
Tert-butyl 2,4-dioxo-1,3,7-triazaspiro(4.4)nonane-7-carboxylate
CID 71756687
1-Methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione hydrochloride
CID 153517448
Tert-butyl 4-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]piperazine-1-carboxylate
CID 17393950
3-Ethyl-1-(3-methylbutyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 118759421
8-Acetyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 30545070
8-Isobutyryl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 42109420
1-Methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 272002
3-Methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 18931314

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate?
The IUPAC name of tert-butyl 2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate (CID 3629994) is tert-butyl 2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for tert-butyl 2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for tert-butyl 2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)NC(=O)NC2=O.
What is the InChIKey of tert-butyl 2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate?
The InChIKey is DHJXKTPWDXJQEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4/c1-11(2,3)19-10(18)15-6-4-12(5-7-15)8(16)13-9(17)14-12/h4-7H2,1-3H3,(H2,13,14,16,17).
What are the key properties of tert-butyl 2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate?
tert-butyl 2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate has a molecular weight of 269.30 g/mol, XLogP of 0.60, 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-1,3,8-triazaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 3629994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).