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

C13H22N2O — CID 90440154

IUPAC(E)-1-(2-tert-butyl-2,6-diazaspiro[3.3]heptan-6-yl)but-2-en-1-one
SMILESC/C=C/C(=O)N1CC2(C1)CN(C(C)(C)C)C2
InChIInChI=1S/C13H22N2O/c1-5-6-11(16)14-7-13(8-14)9-15(10-13)12(2,3)4/h5-6H,7-10H2,1-4H3/b6-5+
InChIKeyRGIPSIRTRWJPPV-AATRIKPKSA-N
MW222.33 g/mol
LogP1.51
Rot. Bonds1

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

(E)-1-(2-tert-butyl-2,6-diazaspiro[3.3]heptan-6-yl)but-2-en-1-one (PubChem CID 90440154) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is (E)-1-(2-tert-butyl-2,6-diazaspiro[3.3]heptan-6-yl)but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2-tert-butyl-2,6-diazaspiro[3.3]heptan-6-yl)but-2-en-1-one
PubChem CID90440154
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name(E)-1-(2-tert-butyl-2,6-diazaspiro[3.3]heptan-6-yl)but-2-en-1-one
SMILESC/C=C/C(=O)N1CC2(C1)CN(C(C)(C)C)C2
InChIInChI=1S/C13H22N2O/c1-5-6-11(16)14-7-13(8-14)9-15(10-13)12(2,3)4/h5-6H,7-10H2,1-4H3/b6-5+
InChIKeyRGIPSIRTRWJPPV-AATRIKPKSA-N
XLogP1.51
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(2-tert-butyl-2,6-diazaspiro[3.3]heptan-6-yl)but-2-en-1-one?
The IUPAC name of (E)-1-(2-tert-butyl-2,6-diazaspiro[3.3]heptan-6-yl)but-2-en-1-one (CID 90440154) is (E)-1-(2-tert-butyl-2,6-diazaspiro[3.3]heptan-6-yl)but-2-en-1-one.
What is the SMILES notation for (E)-1-(2-tert-butyl-2,6-diazaspiro[3.3]heptan-6-yl)but-2-en-1-one?
The canonical SMILES for (E)-1-(2-tert-butyl-2,6-diazaspiro[3.3]heptan-6-yl)but-2-en-1-one is C/C=C/C(=O)N1CC2(C1)CN(C(C)(C)C)C2.
What is the InChIKey of (E)-1-(2-tert-butyl-2,6-diazaspiro[3.3]heptan-6-yl)but-2-en-1-one?
The InChIKey is RGIPSIRTRWJPPV-AATRIKPKSA-N. The full InChI is InChI=1S/C13H22N2O/c1-5-6-11(16)14-7-13(8-14)9-15(10-13)12(2,3)4/h5-6H,7-10H2,1-4H3/b6-5+.
What are the key properties of (E)-1-(2-tert-butyl-2,6-diazaspiro[3.3]heptan-6-yl)but-2-en-1-one?
(E)-1-(2-tert-butyl-2,6-diazaspiro[3.3]heptan-6-yl)but-2-en-1-one has a molecular weight of 222.33 g/mol, XLogP of 1.51, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2-tert-butyl-2,6-diazaspiro[3.3]heptan-6-yl)but-2-en-1-one is sourced from PubChem (CID 90440154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).