(5S)-9,9-dimethyl-8-oxo-2-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2-azaspiro[4.5]dec-6-ene-7-carbonitrile

C17H21F3N2O2 — CID 169024117

IUPAC(5S)-9,9-dimethyl-8-oxo-2-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2-azaspiro[4.5]dec-6-ene-7-carbonitrile
SMILESCC1(C)C[C@@]2(C=C(C#N)C1=O)CCN(C(=O)C(C)(C)C(F)(F)F)C2
InChIInChI=1S/C17H21F3N2O2/c1-14(2)9-16(7-11(8-21)12(14)23)5-6-22(10-16)13(24)15(3,4)17(18,19)20/h7H,5-6,9-10H2,1-4H3/t16-/m0/s1
InChIKeyQABSZIYTOSKZGI-INIZCTEOSA-N
MW342.36 g/mol
LogP3.24
Rot. Bonds1

About (5S)-9,9-dimethyl-8-oxo-2-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2-azaspiro[4.5]dec-6-ene-7-carbonitrile

(5S)-9,9-dimethyl-8-oxo-2-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2-azaspiro[4.5]dec-6-ene-7-carbonitrile (PubChem CID 169024117) has the molecular formula C17H21F3N2O2 and a molecular weight of 342.36 g/mol. Its IUPAC name is (5S)-9,9-dimethyl-8-oxo-2-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2-azaspiro[4.5]dec-6-ene-7-carbonitrile.

Molecular Properties

Compound Name(5S)-9,9-dimethyl-8-oxo-2-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2-azaspiro[4.5]dec-6-ene-7-carbonitrile
PubChem CID169024117
Molecular FormulaC17H21F3N2O2
Molecular Weight342.36 g/mol
Exact Mass342.16
IUPAC Name(5S)-9,9-dimethyl-8-oxo-2-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2-azaspiro[4.5]dec-6-ene-7-carbonitrile
SMILESCC1(C)C[C@@]2(C=C(C#N)C1=O)CCN(C(=O)C(C)(C)C(F)(F)F)C2
InChIInChI=1S/C17H21F3N2O2/c1-14(2)9-16(7-11(8-21)12(14)23)5-6-22(10-16)13(24)15(3,4)17(18,19)20/h7H,5-6,9-10H2,1-4H3/t16-/m0/s1
InChIKeyQABSZIYTOSKZGI-INIZCTEOSA-N
XLogP3.24
TPSA61.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(5S)-2-(2,2-difluoro-2-pyrimidin-2-ylacetyl)-9,9-dimethyl-8-oxo-2-azaspiro[4.5]dec-6-ene-7-carbonitrile
CID 169023958
2-benzoyl-9,9-dimethyl-8-oxo-2-azaspiro[4.5]dec-6-ene-7-carbonitrile
CID 162442130
(5R)-2-(3,3-difluorocyclopentanecarbonyl)-9,9-dimethyl-8-oxo-2-azaspiro[4.5]dec-6-ene-7-carbonitrile
CID 169023966
(5R)-9,9-dimethyl-8-oxo-2-[6-(trifluoromethyl)pyridine-3-carbonyl]-2-azaspiro[4.5]dec-6-ene-7-carbonitrile
CID 169024082
(5S)-9,9-dimethyl-8-oxo-2-[4-(trifluoromethyl)pyridine-3-carbonyl]-2-azaspiro[4.5]dec-6-ene-7-carbonitrile
CID 169024174
(5S)-9,9-dimethyl-8-oxo-2-[3-[4-(trifluoromethyl)phenyl]propanoyl]-2-azaspiro[4.5]dec-6-ene-7-carbonitrile
CID 169024142
(5S)-9,9-dimethyl-8-oxo-2-[2-(trifluoromethyl)pyridine-3-carbonyl]-2-azaspiro[4.5]dec-6-ene-7-carbonitrile
CID 169023931
(5S)-9,9-dimethyl-8-oxo-2-[2-[3-(trifluoromethyl)cyclohexyl]acetyl]-2-azaspiro[4.5]dec-6-ene-7-carbonitrile
CID 169024144
(5S)-9,9-dimethyl-8-oxo-2-[4-(trifluoromethoxy)pyridine-2-carbonyl]-2-azaspiro[4.5]dec-6-ene-7-carbonitrile
CID 169024107
(5S)-2-(3-cyano-4-fluorobenzoyl)-9,9-dimethyl-8-oxo-2-azaspiro[4.5]dec-6-ene-7-carbonitrile
CID 169024197
(5S)-2-[3-fluoro-2-(trifluoromethyl)pyridine-4-carbonyl]-9,9-dimethyl-8-oxo-2-azaspiro[4.5]dec-6-ene-7-carbonitrile
CID 169023938
(5S)-2-[1-(difluoromethyl)pyrazole-3-carbonyl]-9,9-dimethyl-8-oxo-2-azaspiro[4.5]dec-6-ene-7-carbonitrile
CID 169024193

Frequently Asked Questions

What is the IUPAC name of (5S)-9,9-dimethyl-8-oxo-2-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2-azaspiro[4.5]dec-6-ene-7-carbonitrile?
The IUPAC name of (5S)-9,9-dimethyl-8-oxo-2-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2-azaspiro[4.5]dec-6-ene-7-carbonitrile (CID 169024117) is (5S)-9,9-dimethyl-8-oxo-2-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2-azaspiro[4.5]dec-6-ene-7-carbonitrile.
What is the SMILES notation for (5S)-9,9-dimethyl-8-oxo-2-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2-azaspiro[4.5]dec-6-ene-7-carbonitrile?
The canonical SMILES for (5S)-9,9-dimethyl-8-oxo-2-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2-azaspiro[4.5]dec-6-ene-7-carbonitrile is CC1(C)C[C@@]2(C=C(C#N)C1=O)CCN(C(=O)C(C)(C)C(F)(F)F)C2.
What is the InChIKey of (5S)-9,9-dimethyl-8-oxo-2-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2-azaspiro[4.5]dec-6-ene-7-carbonitrile?
The InChIKey is QABSZIYTOSKZGI-INIZCTEOSA-N. The full InChI is InChI=1S/C17H21F3N2O2/c1-14(2)9-16(7-11(8-21)12(14)23)5-6-22(10-16)13(24)15(3,4)17(18,19)20/h7H,5-6,9-10H2,1-4H3/t16-/m0/s1.
What are the key properties of (5S)-9,9-dimethyl-8-oxo-2-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2-azaspiro[4.5]dec-6-ene-7-carbonitrile?
(5S)-9,9-dimethyl-8-oxo-2-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2-azaspiro[4.5]dec-6-ene-7-carbonitrile has a molecular weight of 342.36 g/mol, XLogP of 3.24, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-9,9-dimethyl-8-oxo-2-(3,3,3-trifluoro-2,2-dimethylpropanoyl)-2-azaspiro[4.5]dec-6-ene-7-carbonitrile is sourced from PubChem (CID 169024117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).