tert-butyl 4-oxo-2-(9,9,9-trifluorononyl)-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate

C21H34F3N3O3 — CID 70933419

IUPACtert-butyl 4-oxo-2-(9,9,9-trifluorononyl)-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)N=C(CCCCCCCCC(F)(F)F)NC2=O
InChIInChI=1S/C21H34F3N3O3/c1-19(2,3)30-18(29)27-14-12-20(13-15-27)17(28)25-16(26-20)10-8-6-4-5-7-9-11-21(22,23)24/h4-15H2,1-3H3,(H,25,26,28)
InChIKeyIIGFFZUBSLKWLC-UHFFFAOYSA-N
MW433.52 g/mol
LogP4.97
Rot. Bonds8

About tert-butyl 4-oxo-2-(9,9,9-trifluorononyl)-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate

tert-butyl 4-oxo-2-(9,9,9-trifluorononyl)-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate (PubChem CID 70933419) has the molecular formula C21H34F3N3O3 and a molecular weight of 433.52 g/mol. Its IUPAC name is tert-butyl 4-oxo-2-(9,9,9-trifluorononyl)-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-oxo-2-(9,9,9-trifluorononyl)-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate
PubChem CID70933419
Molecular FormulaC21H34F3N3O3
Molecular Weight433.52 g/mol
Exact Mass433.26
IUPAC Nametert-butyl 4-oxo-2-(9,9,9-trifluorononyl)-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)N=C(CCCCCCCCC(F)(F)F)NC2=O
InChIInChI=1S/C21H34F3N3O3/c1-19(2,3)30-18(29)27-14-12-20(13-15-27)17(28)25-16(26-20)10-8-6-4-5-7-9-11-21(22,23)24/h4-15H2,1-3H3,(H,25,26,28)
InChIKeyIIGFFZUBSLKWLC-UHFFFAOYSA-N
XLogP4.97
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.52
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl 4-oxo-2-(9,9,9-trifluorononyl)-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate with MolForge

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Related Compounds

tert-butyl 2-(4-ethylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate
CID 70933430
tert-butyl 4-methyl-4-(2,2,2-trifluoroethoxy)piperidine-1-carboxylate
CID 83207570
tert-butyl 4-ethyl-4-(4,4,4-trifluorobutoxy)piperidine-1-carboxylate
CID 103916044
tert-butyl 2-(4-cyanophenyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate
CID 66817658
tert-butyl 4-hydroxy-1-oxo-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 86709491
tert-butyl 4-ethyl-4-(3,3,3-trifluoropropoxy)piperidine-1-carboxylate
CID 103916041
tert-butyl 1-methyl-2,4-dioxo-1,3,8-triazaspiro[4.5]decane-8-carboxylate
CID 151169776
tert-butyl 4-carbonofluoridoyl-4-methylpiperidine-1-carboxylate
CID 145108017
tert-butyl 2,7-diazaspiro[3.5]nonane-7-carboxylate;ethane
CID 176939891
tert-butyl 4-(dimethylamino)-4-(trifluoromethyl)piperidine-1-carboxylate
CID 134818881
tert-butyl 4-fluoro-4-pyrimidin-2-ylpiperidine-1-carboxylate
CID 69455005
tert-butyl 2-[2-(5-fluorothiophen-2-yl)-6-(trifluoromethyl)-3-pyridinyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate
CID 178084716

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-oxo-2-(9,9,9-trifluorononyl)-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate?
The IUPAC name of tert-butyl 4-oxo-2-(9,9,9-trifluorononyl)-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate (CID 70933419) is tert-butyl 4-oxo-2-(9,9,9-trifluorononyl)-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate.
What is the SMILES notation for tert-butyl 4-oxo-2-(9,9,9-trifluorononyl)-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate?
The canonical SMILES for tert-butyl 4-oxo-2-(9,9,9-trifluorononyl)-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)N=C(CCCCCCCCC(F)(F)F)NC2=O.
What is the InChIKey of tert-butyl 4-oxo-2-(9,9,9-trifluorononyl)-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate?
The InChIKey is IIGFFZUBSLKWLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34F3N3O3/c1-19(2,3)30-18(29)27-14-12-20(13-15-27)17(28)25-16(26-20)10-8-6-4-5-7-9-11-21(22,23)24/h4-15H2,1-3H3,(H,25,26,28).
What are the key properties of tert-butyl 4-oxo-2-(9,9,9-trifluorononyl)-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate?
tert-butyl 4-oxo-2-(9,9,9-trifluorononyl)-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate has a molecular weight of 433.52 g/mol, XLogP of 4.97, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-oxo-2-(9,9,9-trifluorononyl)-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate is sourced from PubChem (CID 70933419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).