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

C19H22N4O3 — CID 66817658

IUPACtert-butyl 2-(4-cyanophenyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)N=C(c1ccc(C#N)cc1)NC2=O
InChIInChI=1S/C19H22N4O3/c1-18(2,3)26-17(25)23-10-8-19(9-11-23)16(24)21-15(22-19)14-6-4-13(12-20)5-7-14/h4-7H,8-11H2,1-3H3,(H,21,22,24)
InChIKeyKURQBRNKJSDGSC-UHFFFAOYSA-N
MW354.41 g/mol
LogP2.20
Rot. Bonds1

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

tert-butyl 2-(4-cyanophenyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate (PubChem CID 66817658) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is tert-butyl 2-(4-cyanophenyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(4-cyanophenyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate
PubChem CID66817658
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC Nametert-butyl 2-(4-cyanophenyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)N=C(c1ccc(C#N)cc1)NC2=O
InChIInChI=1S/C19H22N4O3/c1-18(2,3)26-17(25)23-10-8-19(9-11-23)16(24)21-15(22-19)14-6-4-13(12-20)5-7-14/h4-7H,8-11H2,1-3H3,(H,21,22,24)
InChIKeyKURQBRNKJSDGSC-UHFFFAOYSA-N
XLogP2.20
TPSA94.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-Fluoro-4-trifluoromethyl-phenyl)-4-oxo-1,3,8-triaza-spiro[4.5]dec-1-ene-8-carboxylic acid tert-butyl ester
CID 66818180
Tert-butyl 4-oxo-2-[3-(trifluoromethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate
CID 70933121
Tert-butyl 4-oxo-2-[3-(2,2,2-trifluoroethyl)phenyl]-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate
CID 70933956
Tert-butyl 2-[4-[difluoro(iodo)methyl]-2-fluorophenyl]-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate
CID 117789233
Tert-butyl 2-(2-butan-2-ylphenyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate;2,2-difluoropropane
CID 177968565
tert-Butyl2-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate
CID 86276772
tert-Butyl 2-(4-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate
CID 86276796
tert-Butyl2-(2-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate
CID 86277598
ethyl N-[N-[1-[(4-cyano-1-propylpiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-phenylcarbonimidoyl]carbamate
CID 10298849
4-Oxo-2-phenyl-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylic acid
CID 21102190
Tert.-butyl 2-(4-{2-[methyl-(3-methylaminopropionyl)amino]ethyl}phenyl)4,5-dihydroimidazole-1-carboxylate
CID 58638720
ethyl N-[N-[(2S)-1-[(4-cyano-1-propylpiperidin-4-yl)amino]-4,4-dimethyl-1-oxopentan-2-yl]-C-phenylcarbonimidoyl]carbamate
CID 59040982

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-cyanophenyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate?
The IUPAC name of tert-butyl 2-(4-cyanophenyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate (CID 66817658) is tert-butyl 2-(4-cyanophenyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate.
What is the SMILES notation for tert-butyl 2-(4-cyanophenyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate?
The canonical SMILES for tert-butyl 2-(4-cyanophenyl)-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#N)cc1)NC2=O.
What is the InChIKey of tert-butyl 2-(4-cyanophenyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate?
The InChIKey is KURQBRNKJSDGSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3/c1-18(2,3)26-17(25)23-10-8-19(9-11-23)16(24)21-15(22-19)14-6-4-13(12-20)5-7-14/h4-7H,8-11H2,1-3H3,(H,21,22,24).
What are the key properties of tert-butyl 2-(4-cyanophenyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate?
tert-butyl 2-(4-cyanophenyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate has a molecular weight of 354.41 g/mol, XLogP of 2.20, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-cyanophenyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate is sourced from PubChem (CID 66817658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).