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

C11H18N2O — CID 90443292

IUPAC(E)-1-(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)but-2-en-1-one
SMILESC/C=C/C(=O)N1CC2(CN(CC)C2)C1
InChIInChI=1S/C11H18N2O/c1-3-5-10(14)13-8-11(9-13)6-12(4-2)7-11/h3,5H,4,6-9H2,1-2H3/b5-3+
InChIKeyCPICLBSPHVJLKJ-HWKANZROSA-N
MW194.28 g/mol
LogP0.73
Rot. Bonds2

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

(E)-1-(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)but-2-en-1-one (PubChem CID 90443292) has the molecular formula C11H18N2O and a molecular weight of 194.28 g/mol. Its IUPAC name is (E)-1-(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)but-2-en-1-one
PubChem CID90443292
Molecular FormulaC11H18N2O
Molecular Weight194.28 g/mol
Exact Mass194.14
IUPAC Name(E)-1-(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)but-2-en-1-one
SMILESC/C=C/C(=O)N1CC2(CN(CC)C2)C1
InChIInChI=1S/C11H18N2O/c1-3-5-10(14)13-8-11(9-13)6-12(4-2)7-11/h3,5H,4,6-9H2,1-2H3/b5-3+
InChIKeyCPICLBSPHVJLKJ-HWKANZROSA-N
XLogP0.73
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.28
LogP ≤ 50.73
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 (E)-1-(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)but-2-en-1-one?
The IUPAC name of (E)-1-(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)but-2-en-1-one (CID 90443292) is (E)-1-(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)but-2-en-1-one.
What is the SMILES notation for (E)-1-(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)but-2-en-1-one?
The canonical SMILES for (E)-1-(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)but-2-en-1-one is C/C=C/C(=O)N1CC2(CN(CC)C2)C1.
What is the InChIKey of (E)-1-(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)but-2-en-1-one?
The InChIKey is CPICLBSPHVJLKJ-HWKANZROSA-N. The full InChI is InChI=1S/C11H18N2O/c1-3-5-10(14)13-8-11(9-13)6-12(4-2)7-11/h3,5H,4,6-9H2,1-2H3/b5-3+.
What are the key properties of (E)-1-(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)but-2-en-1-one?
(E)-1-(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)but-2-en-1-one has a molecular weight of 194.28 g/mol, XLogP of 0.73, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(6-ethyl-2,6-diazaspiro[3.3]heptan-2-yl)but-2-en-1-one is sourced from PubChem (CID 90443292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).