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

C19H21F4N3O3 — CID 66818180

IUPACtert-butyl 2-[2-fluoro-4-(trifluoromethyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)N=C(c1ccc(C(F)(F)F)cc1F)NC2=O
InChIInChI=1S/C19H21F4N3O3/c1-17(2,3)29-16(28)26-8-6-18(7-9-26)15(27)24-14(25-18)12-5-4-11(10-13(12)20)19(21,22)23/h4-5,10H,6-9H2,1-3H3,(H,24,25,27)
InChIKeyULZIMDXNZVAXAT-UHFFFAOYSA-N
MW415.39 g/mol
LogP3.49
Rot. Bonds1

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

tert-butyl 2-[2-fluoro-4-(trifluoromethyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate (PubChem CID 66818180) has the molecular formula C19H21F4N3O3 and a molecular weight of 415.39 g/mol. Its IUPAC name is tert-butyl 2-[2-fluoro-4-(trifluoromethyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-fluoro-4-(trifluoromethyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate
PubChem CID66818180
Molecular FormulaC19H21F4N3O3
Molecular Weight415.39 g/mol
Exact Mass415.15
IUPAC Nametert-butyl 2-[2-fluoro-4-(trifluoromethyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)N=C(c1ccc(C(F)(F)F)cc1F)NC2=O
InChIInChI=1S/C19H21F4N3O3/c1-17(2,3)29-16(28)26-8-6-18(7-9-26)15(27)24-14(25-18)12-5-4-11(10-13(12)20)19(21,22)23/h4-5,10H,6-9H2,1-3H3,(H,24,25,27)
InChIKeyULZIMDXNZVAXAT-UHFFFAOYSA-N
XLogP3.49
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.39
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-fluoro-4-(trifluoromethyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate?
The IUPAC name of tert-butyl 2-[2-fluoro-4-(trifluoromethyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate (CID 66818180) is tert-butyl 2-[2-fluoro-4-(trifluoromethyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-fluoro-4-(trifluoromethyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate?
The canonical SMILES for tert-butyl 2-[2-fluoro-4-(trifluoromethyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)N=C(c1ccc(C(F)(F)F)cc1F)NC2=O.
What is the InChIKey of tert-butyl 2-[2-fluoro-4-(trifluoromethyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate?
The InChIKey is ULZIMDXNZVAXAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F4N3O3/c1-17(2,3)29-16(28)26-8-6-18(7-9-26)15(27)24-14(25-18)12-5-4-11(10-13(12)20)19(21,22)23/h4-5,10H,6-9H2,1-3H3,(H,24,25,27).
What are the key properties of tert-butyl 2-[2-fluoro-4-(trifluoromethyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate?
tert-butyl 2-[2-fluoro-4-(trifluoromethyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate has a molecular weight of 415.39 g/mol, XLogP of 3.49, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-fluoro-4-(trifluoromethyl)phenyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate is sourced from PubChem (CID 66818180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).