2-[(E)-1-cyclobutyl-2-methyl-1-oxopent-2-en-3-yl]-8-methyl-2-azaspiro[4.5]decan-1-one

C20H31NO2 — CID 144882816

IUPAC2-[(E)-1-cyclobutyl-2-methyl-1-oxopent-2-en-3-yl]-8-methyl-2-azaspiro[4.5]decan-1-one
SMILESCC/C(=C(/C)C(=O)C1CCC1)N1CCC2(CCC(C)CC2)C1=O
InChIInChI=1S/C20H31NO2/c1-4-17(15(3)18(22)16-6-5-7-16)21-13-12-20(19(21)23)10-8-14(2)9-11-20/h14,16H,4-13H2,1-3H3/b17-15+
InChIKeyNLDAHPSRRGGWKF-BMRADRMJSA-N
MW317.47 g/mol
LogP4.47
Rot. Bonds4

About 2-[(E)-1-cyclobutyl-2-methyl-1-oxopent-2-en-3-yl]-8-methyl-2-azaspiro[4.5]decan-1-one

2-[(E)-1-cyclobutyl-2-methyl-1-oxopent-2-en-3-yl]-8-methyl-2-azaspiro[4.5]decan-1-one (PubChem CID 144882816) has the molecular formula C20H31NO2 and a molecular weight of 317.47 g/mol. Its IUPAC name is 2-[(E)-1-cyclobutyl-2-methyl-1-oxopent-2-en-3-yl]-8-methyl-2-azaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name2-[(E)-1-cyclobutyl-2-methyl-1-oxopent-2-en-3-yl]-8-methyl-2-azaspiro[4.5]decan-1-one
PubChem CID144882816
Molecular FormulaC20H31NO2
Molecular Weight317.47 g/mol
Exact Mass317.24
IUPAC Name2-[(E)-1-cyclobutyl-2-methyl-1-oxopent-2-en-3-yl]-8-methyl-2-azaspiro[4.5]decan-1-one
SMILESCC/C(=C(/C)C(=O)C1CCC1)N1CCC2(CCC(C)CC2)C1=O
InChIInChI=1S/C20H31NO2/c1-4-17(15(3)18(22)16-6-5-7-16)21-13-12-20(19(21)23)10-8-14(2)9-11-20/h14,16H,4-13H2,1-3H3/b17-15+
InChIKeyNLDAHPSRRGGWKF-BMRADRMJSA-N
XLogP4.47
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.47
LogP ≤ 54.47
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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Related Compounds

4-Butyl-6,7-ditert-butyl-1-methyl-3,4-dihydroazepine-2,5-dione
CID 23402607
6,7-Ditert-butyl-1-methyl-4-propyl-3,4-dihydroazepine-2,5-dione
CID 23552346
2-(2-Methyl-3-oxocyclohexen-1-yl)-2-azaspiro[4.5]decane-1,8-dione
CID 118234496
2-aminoethanol;2-[(E)-1-cyclobutyl-2-methyl-1-oxopent-2-en-3-yl]-2-azaspiro[4.5]decan-1-one
CID 144882774
CID 144882836
CID 144882836
2-[(E)-4-methyl-5-oxohex-3-en-3-yl]-2-azaspiro[4.5]decan-1-one
CID 144882861
CID 144882904
CID 144882904
Ethane;2-(4-methyl-5-oxo-3-bicyclo[4.1.0]hepta-1(7),3-dienyl)-2-azaspiro[4.5]decan-1-one;hydroiodide
CID 144882933
8-methyl-2-[(E)-4-methyl-5-oxohex-3-en-3-yl]-2-azaspiro[4.5]decan-1-one
CID 144882937
CID 144882761
CID 144882761
2-[(E)-1-cyclobutyl-2-methyl-1-oxopent-2-en-3-yl]-2-azaspiro[4.5]decan-1-one
CID 144882775
2-(4-Methyl-5-oxo-3-bicyclo[4.1.0]hepta-1(7),3-dienyl)-2-azaspiro[4.5]decan-1-one
CID 144882804

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-1-cyclobutyl-2-methyl-1-oxopent-2-en-3-yl]-8-methyl-2-azaspiro[4.5]decan-1-one?
The IUPAC name of 2-[(E)-1-cyclobutyl-2-methyl-1-oxopent-2-en-3-yl]-8-methyl-2-azaspiro[4.5]decan-1-one (CID 144882816) is 2-[(E)-1-cyclobutyl-2-methyl-1-oxopent-2-en-3-yl]-8-methyl-2-azaspiro[4.5]decan-1-one.
What is the SMILES notation for 2-[(E)-1-cyclobutyl-2-methyl-1-oxopent-2-en-3-yl]-8-methyl-2-azaspiro[4.5]decan-1-one?
The canonical SMILES for 2-[(E)-1-cyclobutyl-2-methyl-1-oxopent-2-en-3-yl]-8-methyl-2-azaspiro[4.5]decan-1-one is CC/C(=C(/C)C(=O)C1CCC1)N1CCC2(CCC(C)CC2)C1=O.
What is the InChIKey of 2-[(E)-1-cyclobutyl-2-methyl-1-oxopent-2-en-3-yl]-8-methyl-2-azaspiro[4.5]decan-1-one?
The InChIKey is NLDAHPSRRGGWKF-BMRADRMJSA-N. The full InChI is InChI=1S/C20H31NO2/c1-4-17(15(3)18(22)16-6-5-7-16)21-13-12-20(19(21)23)10-8-14(2)9-11-20/h14,16H,4-13H2,1-3H3/b17-15+.
What are the key properties of 2-[(E)-1-cyclobutyl-2-methyl-1-oxopent-2-en-3-yl]-8-methyl-2-azaspiro[4.5]decan-1-one?
2-[(E)-1-cyclobutyl-2-methyl-1-oxopent-2-en-3-yl]-8-methyl-2-azaspiro[4.5]decan-1-one has a molecular weight of 317.47 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-1-cyclobutyl-2-methyl-1-oxopent-2-en-3-yl]-8-methyl-2-azaspiro[4.5]decan-1-one is sourced from PubChem (CID 144882816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).