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

C20H24F3N3O3 — CID 70933956

IUPACtert-butyl 4-oxo-2-[3-(2,2,2-trifluoroethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)N=C(c1cccc(CC(F)(F)F)c1)NC2=O
InChIInChI=1S/C20H24F3N3O3/c1-18(2,3)29-17(28)26-9-7-19(8-10-26)16(27)24-15(25-19)14-6-4-5-13(11-14)12-20(21,22)23/h4-6,11H,7-10,12H2,1-3H3,(H,24,25,27)
InChIKeyPMEKYKYRXLQAMH-UHFFFAOYSA-N
MW411.42 g/mol
LogP3.44
Rot. Bonds2

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

tert-butyl 4-oxo-2-[3-(2,2,2-trifluoroethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate (PubChem CID 70933956) has the molecular formula C20H24F3N3O3 and a molecular weight of 411.42 g/mol. Its IUPAC name is tert-butyl 4-oxo-2-[3-(2,2,2-trifluoroethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-oxo-2-[3-(2,2,2-trifluoroethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate
PubChem CID70933956
Molecular FormulaC20H24F3N3O3
Molecular Weight411.42 g/mol
Exact Mass411.18
IUPAC Nametert-butyl 4-oxo-2-[3-(2,2,2-trifluoroethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)N=C(c1cccc(CC(F)(F)F)c1)NC2=O
InChIInChI=1S/C20H24F3N3O3/c1-18(2,3)29-17(28)26-9-7-19(8-10-26)16(27)24-15(25-19)14-6-4-5-13(11-14)12-20(21,22)23/h4-6,11H,7-10,12H2,1-3H3,(H,24,25,27)
InChIKeyPMEKYKYRXLQAMH-UHFFFAOYSA-N
XLogP3.44
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.42
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-oxo-2-[3-(2,2,2-trifluoroethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate?
The IUPAC name of tert-butyl 4-oxo-2-[3-(2,2,2-trifluoroethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate (CID 70933956) is tert-butyl 4-oxo-2-[3-(2,2,2-trifluoroethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate.
What is the SMILES notation for tert-butyl 4-oxo-2-[3-(2,2,2-trifluoroethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate?
The canonical SMILES for tert-butyl 4-oxo-2-[3-(2,2,2-trifluoroethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)N=C(c1cccc(CC(F)(F)F)c1)NC2=O.
What is the InChIKey of tert-butyl 4-oxo-2-[3-(2,2,2-trifluoroethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate?
The InChIKey is PMEKYKYRXLQAMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N3O3/c1-18(2,3)29-17(28)26-9-7-19(8-10-26)16(27)24-15(25-19)14-6-4-5-13(11-14)12-20(21,22)23/h4-6,11H,7-10,12H2,1-3H3,(H,24,25,27).
What are the key properties of tert-butyl 4-oxo-2-[3-(2,2,2-trifluoroethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate?
tert-butyl 4-oxo-2-[3-(2,2,2-trifluoroethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate has a molecular weight of 411.42 g/mol, XLogP of 3.44, 2 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-[3-(2,2,2-trifluoroethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate is sourced from PubChem (CID 70933956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).