ethyl [2-oxo-8-(trifluoromethyl)-3-(2,4,6-trimethylphenyl)-1-azaspiro[4.5]dec-3-en-4-yl] carbonate

C22H26F3NO4 — CID 20761454

IUPACethyl [2-oxo-8-(trifluoromethyl)-3-(2,4,6-trimethylphenyl)-1-azaspiro[4.5]dec-3-en-4-yl] carbonate
SMILESCCOC(=O)OC1=C(c2c(C)cc(C)cc2C)C(=O)NC12CCC(C(F)(F)F)CC2
InChIInChI=1S/C22H26F3NO4/c1-5-29-20(28)30-18-17(16-13(3)10-12(2)11-14(16)4)19(27)26-21(18)8-6-15(7-9-21)22(23,24)25/h10-11,15H,5-9H2,1-4H3,(H,26,27)
InChIKeyZJRMLKLDXLLFSG-UHFFFAOYSA-N
MW425.45 g/mol
LogP5.12
Rot. Bonds3

About ethyl [2-oxo-8-(trifluoromethyl)-3-(2,4,6-trimethylphenyl)-1-azaspiro[4.5]dec-3-en-4-yl] carbonate

ethyl [2-oxo-8-(trifluoromethyl)-3-(2,4,6-trimethylphenyl)-1-azaspiro[4.5]dec-3-en-4-yl] carbonate (PubChem CID 20761454) has the molecular formula C22H26F3NO4 and a molecular weight of 425.45 g/mol. Its IUPAC name is ethyl [2-oxo-8-(trifluoromethyl)-3-(2,4,6-trimethylphenyl)-1-azaspiro[4.5]dec-3-en-4-yl] carbonate.

Molecular Properties

Compound Nameethyl [2-oxo-8-(trifluoromethyl)-3-(2,4,6-trimethylphenyl)-1-azaspiro[4.5]dec-3-en-4-yl] carbonate
PubChem CID20761454
Molecular FormulaC22H26F3NO4
Molecular Weight425.45 g/mol
Exact Mass425.18
IUPAC Nameethyl [2-oxo-8-(trifluoromethyl)-3-(2,4,6-trimethylphenyl)-1-azaspiro[4.5]dec-3-en-4-yl] carbonate
SMILESCCOC(=O)OC1=C(c2c(C)cc(C)cc2C)C(=O)NC12CCC(C(F)(F)F)CC2
InChIInChI=1S/C22H26F3NO4/c1-5-29-20(28)30-18-17(16-13(3)10-12(2)11-14(16)4)19(27)26-21(18)8-6-15(7-9-21)22(23,24)25/h10-11,15H,5-9H2,1-4H3,(H,26,27)
InChIKeyZJRMLKLDXLLFSG-UHFFFAOYSA-N
XLogP5.12
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.45
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl [2-oxo-8-(trifluoromethyl)-3-(2,4,6-trimethylphenyl)-1-azaspiro[4.5]dec-3-en-4-yl] carbonate with MolForge

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Related Compounds

3-(2,5-Dimethylphenyl)-8-methoxy-2-oxo-1-azaspiro(4.5)dec-3-en-4-yl ethyl carbonate
CID 9969573
[3-(2,5-Dimethylphenyl)-2,8-dioxo-1-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
CID 57413634
[3-(2,5-Dimethylphenyl)-2,8-dioxo-1-azaspiro[4.5]dec-3-en-4-yl] butanoate
CID 57413635
[3-(2,5-Dimethylphenyl)-2,8-dioxo-1-azaspiro[4.5]dec-3-en-4-yl] 2-[4-(trifluoromethyl)phenyl]acetate
CID 76318720
[2-Oxo-8-(trifluoromethyl)-3-(2,4,6-trimethylphenyl)-1-azaspiro[4.5]dec-3-en-4-yl] methanesulfonate
CID 9802813
[2-Oxo-8-(trifluoromethyl)-3-(2,4,6-trimethylphenyl)-1-azaspiro[4.5]dec-3-en-4-yl] 2-methylpropanoate
CID 20761431
Methyl 4-(trifluoromethyl)-1-[[2-(2,4,6-trimethylphenyl)acetyl]amino]cyclohexane-1-carboxylate
CID 20761457
Ethyl [3-[5-(4-fluorophenyl)-2-methylphenyl]-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] carbonate
CID 44541969
4-Hydroxy-8-(trifluoromethyl)-3-(2,4,6-trimethylphenyl)-1-azaspiro[4.5]dec-3-en-2-one
CID 54704186
[3-[5-(4-Fluorophenyl)-2-methylphenyl]-8-(hydroxymethyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] acetate
CID 58283729
Ethynyl [3-[5-(4-fluorophenyl)-2-methylphenyl]-8-methoxy-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] carbonate
CID 58283731
[3-[5-(4-Fluorophenyl)-2-methylphenyl]-8-(hydroxymethyl)-2-oxo-1-azaspiro[4.5]dec-3-en-4-yl] 2,2-dimethylpropanoate
CID 58283745

Frequently Asked Questions

What is the IUPAC name of ethyl [2-oxo-8-(trifluoromethyl)-3-(2,4,6-trimethylphenyl)-1-azaspiro[4.5]dec-3-en-4-yl] carbonate?
The IUPAC name of ethyl [2-oxo-8-(trifluoromethyl)-3-(2,4,6-trimethylphenyl)-1-azaspiro[4.5]dec-3-en-4-yl] carbonate (CID 20761454) is ethyl [2-oxo-8-(trifluoromethyl)-3-(2,4,6-trimethylphenyl)-1-azaspiro[4.5]dec-3-en-4-yl] carbonate.
What is the SMILES notation for ethyl [2-oxo-8-(trifluoromethyl)-3-(2,4,6-trimethylphenyl)-1-azaspiro[4.5]dec-3-en-4-yl] carbonate?
The canonical SMILES for ethyl [2-oxo-8-(trifluoromethyl)-3-(2,4,6-trimethylphenyl)-1-azaspiro[4.5]dec-3-en-4-yl] carbonate is CCOC(=O)OC1=C(c2c(C)cc(C)cc2C)C(=O)NC12CCC(C(F)(F)F)CC2.
What is the InChIKey of ethyl [2-oxo-8-(trifluoromethyl)-3-(2,4,6-trimethylphenyl)-1-azaspiro[4.5]dec-3-en-4-yl] carbonate?
The InChIKey is ZJRMLKLDXLLFSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3NO4/c1-5-29-20(28)30-18-17(16-13(3)10-12(2)11-14(16)4)19(27)26-21(18)8-6-15(7-9-21)22(23,24)25/h10-11,15H,5-9H2,1-4H3,(H,26,27).
What are the key properties of ethyl [2-oxo-8-(trifluoromethyl)-3-(2,4,6-trimethylphenyl)-1-azaspiro[4.5]dec-3-en-4-yl] carbonate?
ethyl [2-oxo-8-(trifluoromethyl)-3-(2,4,6-trimethylphenyl)-1-azaspiro[4.5]dec-3-en-4-yl] carbonate has a molecular weight of 425.45 g/mol, XLogP of 5.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [2-oxo-8-(trifluoromethyl)-3-(2,4,6-trimethylphenyl)-1-azaspiro[4.5]dec-3-en-4-yl] carbonate is sourced from PubChem (CID 20761454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).