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

C19H22F3N3O3 — CID 70933121

IUPACtert-butyl 4-oxo-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)N=C(c1cccc(C(F)(F)F)c1)NC2=O
InChIInChI=1S/C19H22F3N3O3/c1-17(2,3)28-16(27)25-9-7-18(8-10-25)15(26)23-14(24-18)12-5-4-6-13(11-12)19(20,21)22/h4-6,11H,7-10H2,1-3H3,(H,23,24,26)
InChIKeyWCGQJTVKUPXDIS-UHFFFAOYSA-N
MW397.40 g/mol
LogP3.35
Rot. Bonds1

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

tert-butyl 4-oxo-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate (PubChem CID 70933121) has the molecular formula C19H22F3N3O3 and a molecular weight of 397.40 g/mol. Its IUPAC name is tert-butyl 4-oxo-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-oxo-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate
PubChem CID70933121
Molecular FormulaC19H22F3N3O3
Molecular Weight397.40 g/mol
Exact Mass397.16
IUPAC Nametert-butyl 4-oxo-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)N=C(c1cccc(C(F)(F)F)c1)NC2=O
InChIInChI=1S/C19H22F3N3O3/c1-17(2,3)28-16(27)25-9-7-18(8-10-25)15(26)23-14(24-18)12-5-4-6-13(11-12)19(20,21)22/h4-6,11H,7-10H2,1-3H3,(H,23,24,26)
InChIKeyWCGQJTVKUPXDIS-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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-oxo-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate?
The IUPAC name of tert-butyl 4-oxo-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate (CID 70933121) is tert-butyl 4-oxo-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate.
What is the SMILES notation for tert-butyl 4-oxo-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate?
The canonical SMILES for tert-butyl 4-oxo-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)N=C(c1cccc(C(F)(F)F)c1)NC2=O.
What is the InChIKey of tert-butyl 4-oxo-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate?
The InChIKey is WCGQJTVKUPXDIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N3O3/c1-17(2,3)28-16(27)25-9-7-18(8-10-25)15(26)23-14(24-18)12-5-4-6-13(11-12)19(20,21)22/h4-6,11H,7-10H2,1-3H3,(H,23,24,26).
What are the key properties of tert-butyl 4-oxo-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate?
tert-butyl 4-oxo-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-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 4-oxo-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate is sourced from PubChem (CID 70933121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).