1-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)but-2-en-1-one

C10H16N2O — CID 123831384

IUPAC1-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)but-2-en-1-one
SMILESCC=CC(=O)N1CC2(CN(C)C2)C1
InChIInChI=1S/C10H16N2O/c1-3-4-9(13)12-7-10(8-12)5-11(2)6-10/h3-4H,5-8H2,1-2H3
InChIKeyQVAJUWJPAMOMBN-UHFFFAOYSA-N
MW180.25 g/mol
LogP0.34
Rot. Bonds1

About 1-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)but-2-en-1-one

1-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)but-2-en-1-one (PubChem CID 123831384) has the molecular formula C10H16N2O and a molecular weight of 180.25 g/mol. Its IUPAC name is 1-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)but-2-en-1-one.

Molecular Properties

Compound Name1-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)but-2-en-1-one
PubChem CID123831384
Molecular FormulaC10H16N2O
Molecular Weight180.25 g/mol
Exact Mass180.13
IUPAC Name1-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)but-2-en-1-one
SMILESCC=CC(=O)N1CC2(CN(C)C2)C1
InChIInChI=1S/C10H16N2O/c1-3-4-9(13)12-7-10(8-12)5-11(2)6-10/h3-4H,5-8H2,1-2H3
InChIKeyQVAJUWJPAMOMBN-UHFFFAOYSA-N
XLogP0.34
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 50.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)but-2-en-1-one?
The IUPAC name of 1-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)but-2-en-1-one (CID 123831384) is 1-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)but-2-en-1-one.
What is the SMILES notation for 1-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)but-2-en-1-one?
The canonical SMILES for 1-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)but-2-en-1-one is CC=CC(=O)N1CC2(CN(C)C2)C1.
What is the InChIKey of 1-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)but-2-en-1-one?
The InChIKey is QVAJUWJPAMOMBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O/c1-3-4-9(13)12-7-10(8-12)5-11(2)6-10/h3-4H,5-8H2,1-2H3.
What are the key properties of 1-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)but-2-en-1-one?
1-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)but-2-en-1-one has a molecular weight of 180.25 g/mol, XLogP of 0.34, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methyl-2,6-diazaspiro[3.3]heptan-2-yl)but-2-en-1-one is sourced from PubChem (CID 123831384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).