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

C19H22F3N3O3 — CID 139434820

IUPACtert-butyl 2-oxo-3-[4-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)N=C(c1ccc(C(F)(F)F)cc1)C(=O)N2
InChIInChI=1S/C19H22F3N3O3/c1-17(2,3)28-16(27)25-10-8-18(9-11-25)23-14(15(26)24-18)12-4-6-13(7-5-12)19(20,21)22/h4-7H,8-11H2,1-3H3,(H,24,26)
InChIKeySKEGGHHAXDIMEZ-UHFFFAOYSA-N
MW397.40 g/mol
LogP3.35
Rot. Bonds1

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

tert-butyl 2-oxo-3-[4-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate (PubChem CID 139434820) has the molecular formula C19H22F3N3O3 and a molecular weight of 397.40 g/mol. Its IUPAC name is tert-butyl 2-oxo-3-[4-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-oxo-3-[4-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate
PubChem CID139434820
Molecular FormulaC19H22F3N3O3
Molecular Weight397.40 g/mol
Exact Mass397.16
IUPAC Nametert-butyl 2-oxo-3-[4-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)N=C(c1ccc(C(F)(F)F)cc1)C(=O)N2
InChIInChI=1S/C19H22F3N3O3/c1-17(2,3)28-16(27)25-10-8-18(9-11-25)23-14(15(26)24-18)12-4-6-13(7-5-12)19(20,21)22/h4-7H,8-11H2,1-3H3,(H,24,26)
InChIKeySKEGGHHAXDIMEZ-UHFFFAOYSA-N
XLogP3.35
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.40
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

tert-butyl 3-(4-methoxyphenyl)-2-oxo-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate
CID 46506807
3-(4-tert-butylphenyl)-8-(2-methylbenzoyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
CID 20911475
tert-butyl 3-(3,4-dichlorophenyl)-2-sulfanylidene-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate
CID 139434847
tert-butyl 4-amino-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate
CID 86276711
tert-butyl 4-formyl-4-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 139270563
tert-butyl 4-hydroxy-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-1-carboxylate
CID 163385509
tert-butyl 3-[4-(trifluoromethyl)phenyl]-1-oxa-7-azaspiro[4.4]non-2-ene-7-carboxylate
CID 171093124
tert-butyl 4-cyano-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-1-carboxylate
CID 155344135
8-(4-chlorobenzoyl)-3-(4-chlorophenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
CID 20911516
8-benzoyl-3-(4-methoxyphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
CID 20911554
tert-butyl 4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 18364827
8-(4-fluorobenzoyl)-3-phenyl-1,4,8-triazaspiro[4.5]dec-3-en-2-one
CID 20911460

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-oxo-3-[4-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate?
The IUPAC name of tert-butyl 2-oxo-3-[4-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate (CID 139434820) is tert-butyl 2-oxo-3-[4-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate.
What is the SMILES notation for tert-butyl 2-oxo-3-[4-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate?
The canonical SMILES for tert-butyl 2-oxo-3-[4-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)N=C(c1ccc(C(F)(F)F)cc1)C(=O)N2.
What is the InChIKey of tert-butyl 2-oxo-3-[4-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate?
The InChIKey is SKEGGHHAXDIMEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N3O3/c1-17(2,3)28-16(27)25-10-8-18(9-11-25)23-14(15(26)24-18)12-4-6-13(7-5-12)19(20,21)22/h4-7H,8-11H2,1-3H3,(H,24,26).
What are the key properties of tert-butyl 2-oxo-3-[4-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate?
tert-butyl 2-oxo-3-[4-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate has a molecular weight of 397.40 g/mol, XLogP of 3.35, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-oxo-3-[4-(trifluoromethyl)phenyl]-1,4,8-triazaspiro[4.5]dec-3-ene-8-carboxylate is sourced from PubChem (CID 139434820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).