1-(2-methyl-2,8-diazaspiro[4.5]decan-8-yl)but-3-en-1-one

C13H22N2O — CID 50973673

IUPAC1-(2-methyl-2,8-diazaspiro[4.5]decan-8-yl)but-3-en-1-one
SMILESC=CCC(=O)N1CCC2(CCN(C)C2)CC1
InChIInChI=1S/C13H22N2O/c1-3-4-12(16)15-9-6-13(7-10-15)5-8-14(2)11-13/h3H,1,4-11H2,2H3
InChIKeySGEQUVQEZFBYHC-UHFFFAOYSA-N
MW222.33 g/mol
LogP1.51
Rot. Bonds2

About 1-(2-methyl-2,8-diazaspiro[4.5]decan-8-yl)but-3-en-1-one

1-(2-methyl-2,8-diazaspiro[4.5]decan-8-yl)but-3-en-1-one (PubChem CID 50973673) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is 1-(2-methyl-2,8-diazaspiro[4.5]decan-8-yl)but-3-en-1-one.

Molecular Properties

Compound Name1-(2-methyl-2,8-diazaspiro[4.5]decan-8-yl)but-3-en-1-one
PubChem CID50973673
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name1-(2-methyl-2,8-diazaspiro[4.5]decan-8-yl)but-3-en-1-one
SMILESC=CCC(=O)N1CCC2(CCN(C)C2)CC1
InChIInChI=1S/C13H22N2O/c1-3-4-12(16)15-9-6-13(7-10-15)5-8-14(2)11-13/h3H,1,4-11H2,2H3
InChIKeySGEQUVQEZFBYHC-UHFFFAOYSA-N
XLogP1.51
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-Methyl-3,3-bis(prop-2-enyl)pyrrolidin-2-one
CID 86255489
[1-(2,2-Dimethylpent-4-enyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 56702288
1-[(3S)-3-methyl-3-prop-2-enylpiperidin-1-yl]ethanone
CID 89318124
2,2-Diethyl-1-(4-ethyl-4-methylpiperidin-1-yl)pent-4-en-1-one
CID 129252512
1-(3,3-Diethylpyrrolidin-1-yl)-2,2-diethylpent-4-en-1-one
CID 129252513
2,2-Diethyl-1-piperidin-1-ylpent-4-en-1-one
CID 129252531
2-Ethyl-2-methyl-1-pyrrolidin-1-ylpent-4-en-1-one
CID 131965671
1-(3,3-Dimethylpiperidin-1-yl)-2,2-diethylpent-4-en-1-one
CID 134233330
2-Ethyl-1-(4-ethyl-4-methylpiperidin-1-yl)-2-methylpent-4-en-1-one
CID 134233341
1-(4,4-Dimethylpiperidin-1-yl)-2,2-diethylpent-4-en-1-one
CID 134233347
3-Prop-2-enyl-1-[2-(1-sulfanylpiperidin-4-yl)ethyl]pyrrolidin-2-one
CID 141797200
1-(2,8-Diazaspiro[4.5]decan-8-yl)-3,3-dimethylbutan-1-one;pent-1-ene
CID 142347399

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-2,8-diazaspiro[4.5]decan-8-yl)but-3-en-1-one?
The IUPAC name of 1-(2-methyl-2,8-diazaspiro[4.5]decan-8-yl)but-3-en-1-one (CID 50973673) is 1-(2-methyl-2,8-diazaspiro[4.5]decan-8-yl)but-3-en-1-one.
What is the SMILES notation for 1-(2-methyl-2,8-diazaspiro[4.5]decan-8-yl)but-3-en-1-one?
The canonical SMILES for 1-(2-methyl-2,8-diazaspiro[4.5]decan-8-yl)but-3-en-1-one is C=CCC(=O)N1CCC2(CCN(C)C2)CC1.
What is the InChIKey of 1-(2-methyl-2,8-diazaspiro[4.5]decan-8-yl)but-3-en-1-one?
The InChIKey is SGEQUVQEZFBYHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O/c1-3-4-12(16)15-9-6-13(7-10-15)5-8-14(2)11-13/h3H,1,4-11H2,2H3.
What are the key properties of 1-(2-methyl-2,8-diazaspiro[4.5]decan-8-yl)but-3-en-1-one?
1-(2-methyl-2,8-diazaspiro[4.5]decan-8-yl)but-3-en-1-one has a molecular weight of 222.33 g/mol, XLogP of 1.51, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-2,8-diazaspiro[4.5]decan-8-yl)but-3-en-1-one is sourced from PubChem (CID 50973673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).