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

C12H19N3O3 — CID 67440963

IUPACtert-butyl 4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)N=CNC2=O
InChIInChI=1S/C12H19N3O3/c1-11(2,3)18-10(17)15-6-4-12(5-7-15)9(16)13-8-14-12/h8H,4-7H2,1-3H3,(H,13,14,16)
InChIKeyYBRDBZIZEWOMRL-UHFFFAOYSA-N
MW253.30 g/mol
LogP0.91
Rot. Bonds

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

tert-butyl 4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate (PubChem CID 67440963) has the molecular formula C12H19N3O3 and a molecular weight of 253.30 g/mol. Its IUPAC name is tert-butyl 4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate
PubChem CID67440963
Molecular FormulaC12H19N3O3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Nametert-butyl 4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)N=CNC2=O
InChIInChI=1S/C12H19N3O3/c1-11(2,3)18-10(17)15-6-4-12(5-7-15)9(16)13-8-14-12/h8H,4-7H2,1-3H3,(H,13,14,16)
InChIKeyYBRDBZIZEWOMRL-UHFFFAOYSA-N
XLogP0.91
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate?
The IUPAC name of tert-butyl 4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate (CID 67440963) is tert-butyl 4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate.
What is the SMILES notation for tert-butyl 4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate?
The canonical SMILES for tert-butyl 4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)N=CNC2=O.
What is the InChIKey of tert-butyl 4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate?
The InChIKey is YBRDBZIZEWOMRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3/c1-11(2,3)18-10(17)15-6-4-12(5-7-15)9(16)13-8-14-12/h8H,4-7H2,1-3H3,(H,13,14,16).
What are the key properties of tert-butyl 4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate?
tert-butyl 4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate has a molecular weight of 253.30 g/mol, XLogP of 0.91, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate is sourced from PubChem (CID 67440963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).