(E)-1-(2-tert-butyl-2,6-diazaspiro[3.3]heptan-6-yl)-4-(dimethylamino)but-2-en-1-one

C15H27N3O — CID 90440173

IUPAC(E)-1-(2-tert-butyl-2,6-diazaspiro[3.3]heptan-6-yl)-4-(dimethylamino)but-2-en-1-one
SMILESCN(C)C/C=C/C(=O)N1CC2(C1)CN(C(C)(C)C)C2
InChIInChI=1S/C15H27N3O/c1-14(2,3)18-11-15(12-18)9-17(10-15)13(19)7-6-8-16(4)5/h6-7H,8-12H2,1-5H3/b7-6+
InChIKeyDLJINCZPUHZPCK-VOTSOKGWSA-N
MW265.40 g/mol
LogP1.05
Rot. Bonds3

About (E)-1-(2-tert-butyl-2,6-diazaspiro[3.3]heptan-6-yl)-4-(dimethylamino)but-2-en-1-one

(E)-1-(2-tert-butyl-2,6-diazaspiro[3.3]heptan-6-yl)-4-(dimethylamino)but-2-en-1-one (PubChem CID 90440173) has the molecular formula C15H27N3O and a molecular weight of 265.40 g/mol. Its IUPAC name is (E)-1-(2-tert-butyl-2,6-diazaspiro[3.3]heptan-6-yl)-4-(dimethylamino)but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2-tert-butyl-2,6-diazaspiro[3.3]heptan-6-yl)-4-(dimethylamino)but-2-en-1-one
PubChem CID90440173
Molecular FormulaC15H27N3O
Molecular Weight265.40 g/mol
Exact Mass265.22
IUPAC Name(E)-1-(2-tert-butyl-2,6-diazaspiro[3.3]heptan-6-yl)-4-(dimethylamino)but-2-en-1-one
SMILESCN(C)C/C=C/C(=O)N1CC2(C1)CN(C(C)(C)C)C2
InChIInChI=1S/C15H27N3O/c1-14(2,3)18-11-15(12-18)9-17(10-15)13(19)7-6-8-16(4)5/h6-7H,8-12H2,1-5H3/b7-6+
InChIKeyDLJINCZPUHZPCK-VOTSOKGWSA-N
XLogP1.05
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.40
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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)-4-(dimethylamino)but-2-en-1-one?
The IUPAC name of (E)-1-(2-tert-butyl-2,6-diazaspiro[3.3]heptan-6-yl)-4-(dimethylamino)but-2-en-1-one (CID 90440173) is (E)-1-(2-tert-butyl-2,6-diazaspiro[3.3]heptan-6-yl)-4-(dimethylamino)but-2-en-1-one.
What is the SMILES notation for (E)-1-(2-tert-butyl-2,6-diazaspiro[3.3]heptan-6-yl)-4-(dimethylamino)but-2-en-1-one?
The canonical SMILES for (E)-1-(2-tert-butyl-2,6-diazaspiro[3.3]heptan-6-yl)-4-(dimethylamino)but-2-en-1-one is CN(C)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)-4-(dimethylamino)but-2-en-1-one?
The InChIKey is DLJINCZPUHZPCK-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H27N3O/c1-14(2,3)18-11-15(12-18)9-17(10-15)13(19)7-6-8-16(4)5/h6-7H,8-12H2,1-5H3/b7-6+.
What are the key properties of (E)-1-(2-tert-butyl-2,6-diazaspiro[3.3]heptan-6-yl)-4-(dimethylamino)but-2-en-1-one?
(E)-1-(2-tert-butyl-2,6-diazaspiro[3.3]heptan-6-yl)-4-(dimethylamino)but-2-en-1-one has a molecular weight of 265.40 g/mol, XLogP of 1.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 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)-4-(dimethylamino)but-2-en-1-one is sourced from PubChem (CID 90440173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).