2-tert-butyl-1,2,4-triazaspiro[4.5]decan-3-one

C11H21N3O — CID 5300786

IUPAC2-tert-butyl-1,2,4-triazaspiro[4.5]decan-3-one
SMILESCC(C)(C)N1NC2(CCCCC2)NC1=O
InChIInChI=1S/C11H21N3O/c1-10(2,3)14-9(15)12-11(13-14)7-5-4-6-8-11/h13H,4-8H2,1-3H3,(H,12,15)
InChIKeyDEUUDTIKFMRMAL-UHFFFAOYSA-N
MW211.31 g/mol
LogP1.98
Rot. Bonds

About 2-tert-butyl-1,2,4-triazaspiro[4.5]decan-3-one

2-tert-butyl-1,2,4-triazaspiro[4.5]decan-3-one (PubChem CID 5300786) has the molecular formula C11H21N3O and a molecular weight of 211.31 g/mol. Its IUPAC name is 2-tert-butyl-1,2,4-triazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name2-tert-butyl-1,2,4-triazaspiro[4.5]decan-3-one
PubChem CID5300786
Molecular FormulaC11H21N3O
Molecular Weight211.31 g/mol
Exact Mass211.17
IUPAC Name2-tert-butyl-1,2,4-triazaspiro[4.5]decan-3-one
SMILESCC(C)(C)N1NC2(CCCCC2)NC1=O
InChIInChI=1S/C11H21N3O/c1-10(2,3)14-9(15)12-11(13-14)7-5-4-6-8-11/h13H,4-8H2,1-3H3,(H,12,15)
InChIKeyDEUUDTIKFMRMAL-UHFFFAOYSA-N
XLogP1.98
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.31
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1,2,4-triazaspiro[4.5]decan-3-one?
The IUPAC name of 2-tert-butyl-1,2,4-triazaspiro[4.5]decan-3-one (CID 5300786) is 2-tert-butyl-1,2,4-triazaspiro[4.5]decan-3-one.
What is the SMILES notation for 2-tert-butyl-1,2,4-triazaspiro[4.5]decan-3-one?
The canonical SMILES for 2-tert-butyl-1,2,4-triazaspiro[4.5]decan-3-one is CC(C)(C)N1NC2(CCCCC2)NC1=O.
What is the InChIKey of 2-tert-butyl-1,2,4-triazaspiro[4.5]decan-3-one?
The InChIKey is DEUUDTIKFMRMAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O/c1-10(2,3)14-9(15)12-11(13-14)7-5-4-6-8-11/h13H,4-8H2,1-3H3,(H,12,15).
What are the key properties of 2-tert-butyl-1,2,4-triazaspiro[4.5]decan-3-one?
2-tert-butyl-1,2,4-triazaspiro[4.5]decan-3-one has a molecular weight of 211.31 g/mol, XLogP of 1.98, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1,2,4-triazaspiro[4.5]decan-3-one is sourced from PubChem (CID 5300786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).