tert-butyl 2-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate

C13H23N3O3 — CID 118798342

IUPACtert-butyl 2-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CNCC(=O)N2
InChIInChI=1S/C13H23N3O3/c1-12(2,3)19-11(18)16-6-4-13(5-7-16)9-14-8-10(17)15-13/h14H,4-9H2,1-3H3,(H,15,17)
InChIKeyUGNMVPZKSAAWFS-UHFFFAOYSA-N
MW269.34 g/mol
LogP0.48
Rot. Bonds

About tert-butyl 2-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate

tert-butyl 2-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate (PubChem CID 118798342) has the molecular formula C13H23N3O3 and a molecular weight of 269.34 g/mol. Its IUPAC name is tert-butyl 2-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate
PubChem CID118798342
Molecular FormulaC13H23N3O3
Molecular Weight269.34 g/mol
Exact Mass269.17
IUPAC Nametert-butyl 2-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CNCC(=O)N2
InChIInChI=1S/C13H23N3O3/c1-12(2,3)19-11(18)16-6-4-13(5-7-16)9-14-8-10(17)15-13/h14H,4-9H2,1-3H3,(H,15,17)
InChIKeyUGNMVPZKSAAWFS-UHFFFAOYSA-N
XLogP0.48
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate?
The IUPAC name of tert-butyl 2-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate (CID 118798342) is tert-butyl 2-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate.
What is the SMILES notation for tert-butyl 2-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate?
The canonical SMILES for tert-butyl 2-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)CNCC(=O)N2.
What is the InChIKey of tert-butyl 2-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate?
The InChIKey is UGNMVPZKSAAWFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O3/c1-12(2,3)19-11(18)16-6-4-13(5-7-16)9-14-8-10(17)15-13/h14H,4-9H2,1-3H3,(H,15,17).
What are the key properties of tert-butyl 2-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate?
tert-butyl 2-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate has a molecular weight of 269.34 g/mol, XLogP of 0.48, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-oxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate is sourced from PubChem (CID 118798342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).