1-(3,9-diazaspiro[5.5]undecan-3-yl)but-3-en-1-one

C13H22N2O — CID 56870801

IUPAC1-(3,9-diazaspiro[5.5]undecan-3-yl)but-3-en-1-one
SMILESC=CCC(=O)N1CCC2(CCNCC2)CC1
InChIInChI=1S/C13H22N2O/c1-2-3-12(16)15-10-6-13(7-11-15)4-8-14-9-5-13/h2,14H,1,3-11H2
InChIKeySLATUMNMMFBXIA-UHFFFAOYSA-N
MW222.33 g/mol
LogP1.55
Rot. Bonds2

About 1-(3,9-diazaspiro[5.5]undecan-3-yl)but-3-en-1-one

1-(3,9-diazaspiro[5.5]undecan-3-yl)but-3-en-1-one (PubChem CID 56870801) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is 1-(3,9-diazaspiro[5.5]undecan-3-yl)but-3-en-1-one.

Molecular Properties

Compound Name1-(3,9-diazaspiro[5.5]undecan-3-yl)but-3-en-1-one
PubChem CID56870801
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name1-(3,9-diazaspiro[5.5]undecan-3-yl)but-3-en-1-one
SMILESC=CCC(=O)N1CCC2(CCNCC2)CC1
InChIInChI=1S/C13H22N2O/c1-2-3-12(16)15-10-6-13(7-11-15)4-8-14-9-5-13/h2,14H,1,3-11H2
InChIKeySLATUMNMMFBXIA-UHFFFAOYSA-N
XLogP1.55
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-(3,9-diazaspiro[5.5]undecan-3-yl)but-3-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3,9-diazaspiro[5.5]undecan-3-yl)but-3-en-1-one?
The IUPAC name of 1-(3,9-diazaspiro[5.5]undecan-3-yl)but-3-en-1-one (CID 56870801) is 1-(3,9-diazaspiro[5.5]undecan-3-yl)but-3-en-1-one.
What is the SMILES notation for 1-(3,9-diazaspiro[5.5]undecan-3-yl)but-3-en-1-one?
The canonical SMILES for 1-(3,9-diazaspiro[5.5]undecan-3-yl)but-3-en-1-one is C=CCC(=O)N1CCC2(CCNCC2)CC1.
What is the InChIKey of 1-(3,9-diazaspiro[5.5]undecan-3-yl)but-3-en-1-one?
The InChIKey is SLATUMNMMFBXIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O/c1-2-3-12(16)15-10-6-13(7-11-15)4-8-14-9-5-13/h2,14H,1,3-11H2.
What are the key properties of 1-(3,9-diazaspiro[5.5]undecan-3-yl)but-3-en-1-one?
1-(3,9-diazaspiro[5.5]undecan-3-yl)but-3-en-1-one has a molecular weight of 222.33 g/mol, XLogP of 1.55, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,9-diazaspiro[5.5]undecan-3-yl)but-3-en-1-one is sourced from PubChem (CID 56870801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).