1-(7-tert-butyl-2,7-diazaspiro[3.4]octan-2-yl)-4-(dimethylamino)but-2-en-1-one

C16H29N3O — CID 161057148

IUPAC1-(7-tert-butyl-2,7-diazaspiro[3.4]octan-2-yl)-4-(dimethylamino)but-2-en-1-one
SMILESCN(C)CC=CC(=O)N1CC2(CCN(C(C)(C)C)C2)C1
InChIInChI=1S/C16H29N3O/c1-15(2,3)19-10-8-16(13-19)11-18(12-16)14(20)7-6-9-17(4)5/h6-7H,8-13H2,1-5H3
InChIKeyJMRSRAAWCWKBDD-UHFFFAOYSA-N
MW279.43 g/mol
LogP1.44
Rot. Bonds3

About 1-(7-tert-butyl-2,7-diazaspiro[3.4]octan-2-yl)-4-(dimethylamino)but-2-en-1-one

1-(7-tert-butyl-2,7-diazaspiro[3.4]octan-2-yl)-4-(dimethylamino)but-2-en-1-one (PubChem CID 161057148) has the molecular formula C16H29N3O and a molecular weight of 279.43 g/mol. Its IUPAC name is 1-(7-tert-butyl-2,7-diazaspiro[3.4]octan-2-yl)-4-(dimethylamino)but-2-en-1-one.

Molecular Properties

Compound Name1-(7-tert-butyl-2,7-diazaspiro[3.4]octan-2-yl)-4-(dimethylamino)but-2-en-1-one
PubChem CID161057148
Molecular FormulaC16H29N3O
Molecular Weight279.43 g/mol
Exact Mass279.23
IUPAC Name1-(7-tert-butyl-2,7-diazaspiro[3.4]octan-2-yl)-4-(dimethylamino)but-2-en-1-one
SMILESCN(C)CC=CC(=O)N1CC2(CCN(C(C)(C)C)C2)C1
InChIInChI=1S/C16H29N3O/c1-15(2,3)19-10-8-16(13-19)11-18(12-16)14(20)7-6-9-17(4)5/h6-7H,8-13H2,1-5H3
InChIKeyJMRSRAAWCWKBDD-UHFFFAOYSA-N
XLogP1.44
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.43
LogP ≤ 51.44
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 1-(7-tert-butyl-2,7-diazaspiro[3.4]octan-2-yl)-4-(dimethylamino)but-2-en-1-one?
The IUPAC name of 1-(7-tert-butyl-2,7-diazaspiro[3.4]octan-2-yl)-4-(dimethylamino)but-2-en-1-one (CID 161057148) is 1-(7-tert-butyl-2,7-diazaspiro[3.4]octan-2-yl)-4-(dimethylamino)but-2-en-1-one.
What is the SMILES notation for 1-(7-tert-butyl-2,7-diazaspiro[3.4]octan-2-yl)-4-(dimethylamino)but-2-en-1-one?
The canonical SMILES for 1-(7-tert-butyl-2,7-diazaspiro[3.4]octan-2-yl)-4-(dimethylamino)but-2-en-1-one is CN(C)CC=CC(=O)N1CC2(CCN(C(C)(C)C)C2)C1.
What is the InChIKey of 1-(7-tert-butyl-2,7-diazaspiro[3.4]octan-2-yl)-4-(dimethylamino)but-2-en-1-one?
The InChIKey is JMRSRAAWCWKBDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O/c1-15(2,3)19-10-8-16(13-19)11-18(12-16)14(20)7-6-9-17(4)5/h6-7H,8-13H2,1-5H3.
What are the key properties of 1-(7-tert-butyl-2,7-diazaspiro[3.4]octan-2-yl)-4-(dimethylamino)but-2-en-1-one?
1-(7-tert-butyl-2,7-diazaspiro[3.4]octan-2-yl)-4-(dimethylamino)but-2-en-1-one has a molecular weight of 279.43 g/mol, XLogP of 1.44, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-tert-butyl-2,7-diazaspiro[3.4]octan-2-yl)-4-(dimethylamino)but-2-en-1-one is sourced from PubChem (CID 161057148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).