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

C12H21N3O3 — CID 50853202

IUPACtert-butyl 3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)NCC(=O)N2
InChIInChI=1S/C12H21N3O3/c1-11(2,3)18-10(17)15-6-4-12(5-7-15)13-8-9(16)14-12/h13H,4-8H2,1-3H3,(H,14,16)
InChIKeyIOZYREZEVMLRIZ-UHFFFAOYSA-N
MW255.32 g/mol
LogP0.43
Rot. Bonds

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

tert-butyl 3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxylate (PubChem CID 50853202) has the molecular formula C12H21N3O3 and a molecular weight of 255.32 g/mol. Its IUPAC name is tert-butyl 3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxylate
PubChem CID50853202
Molecular FormulaC12H21N3O3
Molecular Weight255.32 g/mol
Exact Mass255.16
IUPAC Nametert-butyl 3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)NCC(=O)N2
InChIInChI=1S/C12H21N3O3/c1-11(2,3)18-10(17)15-6-4-12(5-7-15)13-8-9(16)14-12/h13H,4-8H2,1-3H3,(H,14,16)
InChIKeyIOZYREZEVMLRIZ-UHFFFAOYSA-N
XLogP0.43
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxylate?
The IUPAC name of tert-butyl 3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxylate (CID 50853202) is tert-butyl 3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for tert-butyl 3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)NCC(=O)N2.
What is the InChIKey of tert-butyl 3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxylate?
The InChIKey is IOZYREZEVMLRIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3/c1-11(2,3)18-10(17)15-6-4-12(5-7-15)13-8-9(16)14-12/h13H,4-8H2,1-3H3,(H,14,16).
What are the key properties of tert-butyl 3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxylate?
tert-butyl 3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxylate has a molecular weight of 255.32 g/mol, XLogP of 0.43, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-oxo-1,4,8-triazaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 50853202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).