1-(2,8-diazaspiro[5.5]undecan-2-yl)butane-1,3-dione

C13H22N2O2 — CID 110460606

IUPAC1-(2,8-diazaspiro[5.5]undecan-2-yl)butane-1,3-dione
SMILESCC(=O)CC(=O)N1CCCC2(CCCNC2)C1
InChIInChI=1S/C13H22N2O2/c1-11(16)8-12(17)15-7-3-5-13(10-15)4-2-6-14-9-13/h14H,2-10H2,1H3
InChIKeySGPSYTUWUHXKIY-UHFFFAOYSA-N
MW238.33 g/mol
LogP0.96
Rot. Bonds2

About 1-(2,8-diazaspiro[5.5]undecan-2-yl)butane-1,3-dione

1-(2,8-diazaspiro[5.5]undecan-2-yl)butane-1,3-dione (PubChem CID 110460606) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is 1-(2,8-diazaspiro[5.5]undecan-2-yl)butane-1,3-dione.

Molecular Properties

Compound Name1-(2,8-diazaspiro[5.5]undecan-2-yl)butane-1,3-dione
PubChem CID110460606
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Name1-(2,8-diazaspiro[5.5]undecan-2-yl)butane-1,3-dione
SMILESCC(=O)CC(=O)N1CCCC2(CCCNC2)C1
InChIInChI=1S/C13H22N2O2/c1-11(16)8-12(17)15-7-3-5-13(10-15)4-2-6-14-9-13/h14H,2-10H2,1H3
InChIKeySGPSYTUWUHXKIY-UHFFFAOYSA-N
XLogP0.96
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(2,8-diazaspiro[5.5]undecan-2-yl)-3-methylbutan-1-one
CID 82038247
1-(2,8-diazaspiro[5.5]undecan-2-yl)-2-ethoxyethanone
CID 102849595
1-(2,8-diazaspiro[5.5]undecan-2-yl)-3-methoxypropan-1-one
CID 82038245
2-cyclohexyl-1-(2,8-diazaspiro[5.5]undecan-2-yl)ethanone
CID 102849929
(Z)-1-(2,8-diazaspiro[5.5]undecan-2-yl)-2-methylpent-2-en-1-one
CID 102849643
3-cyclopentyl-1-(2,8-diazaspiro[5.5]undecan-2-yl)propan-1-one
CID 102849644
1-(2,8-diazaspiro[5.5]undecan-2-yl)-2-(4-hydroxyphenyl)ethanone
CID 82038156
2,8-diazaspiro[5.5]undecan-2-yl-(2,2,3,3-tetramethylcyclopropyl)methanone
CID 102849814
1-(2,8-diazaspiro[5.5]undecan-2-yl)-2-(oxan-2-yl)ethanone
CID 102849816
cyclobutyl(2,8-diazaspiro[5.5]undecan-2-yl)methanone
CID 102849782
(5S)-2,9-diazaspiro[4.5]decane-2-carboxylic acid
CID 99185249
1-(2,9-diazaspiro[4.5]decan-2-yl)-2-(2-methoxyethoxy)ethanone
CID 56755922

Frequently Asked Questions

What is the IUPAC name of 1-(2,8-diazaspiro[5.5]undecan-2-yl)butane-1,3-dione?
The IUPAC name of 1-(2,8-diazaspiro[5.5]undecan-2-yl)butane-1,3-dione (CID 110460606) is 1-(2,8-diazaspiro[5.5]undecan-2-yl)butane-1,3-dione.
What is the SMILES notation for 1-(2,8-diazaspiro[5.5]undecan-2-yl)butane-1,3-dione?
The canonical SMILES for 1-(2,8-diazaspiro[5.5]undecan-2-yl)butane-1,3-dione is CC(=O)CC(=O)N1CCCC2(CCCNC2)C1.
What is the InChIKey of 1-(2,8-diazaspiro[5.5]undecan-2-yl)butane-1,3-dione?
The InChIKey is SGPSYTUWUHXKIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2/c1-11(16)8-12(17)15-7-3-5-13(10-15)4-2-6-14-9-13/h14H,2-10H2,1H3.
What are the key properties of 1-(2,8-diazaspiro[5.5]undecan-2-yl)butane-1,3-dione?
1-(2,8-diazaspiro[5.5]undecan-2-yl)butane-1,3-dione has a molecular weight of 238.33 g/mol, XLogP of 0.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,8-diazaspiro[5.5]undecan-2-yl)butane-1,3-dione is sourced from PubChem (CID 110460606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).