tert-butyl (2S,5Z)-5-benzylidene-6-oxo-3-phenyl-2-propan-2-yl-2H-pyrazine-1-carboxylate

C25H28N2O3 — CID 101025937

IUPACtert-butyl (2S,5Z)-5-benzylidene-6-oxo-3-phenyl-2-propan-2-yl-2H-pyrazine-1-carboxylate
SMILESCC(C)[C@H]1C(c2ccccc2)=N/C(=C\c2ccccc2)C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C25H28N2O3/c1-17(2)22-21(19-14-10-7-11-15-19)26-20(16-18-12-8-6-9-13-18)23(28)27(22)24(29)30-25(3,4)5/h6-17,22H,1-5H3/b20-16-/t22-/m0/s1
InChIKeyULNSOCXVHOAEBL-YEMUAQJGSA-N
MW404.51 g/mol
LogP5.32
Rot. Bonds3

About tert-butyl (2S,5Z)-5-benzylidene-6-oxo-3-phenyl-2-propan-2-yl-2H-pyrazine-1-carboxylate

tert-butyl (2S,5Z)-5-benzylidene-6-oxo-3-phenyl-2-propan-2-yl-2H-pyrazine-1-carboxylate (PubChem CID 101025937) has the molecular formula C25H28N2O3 and a molecular weight of 404.51 g/mol. Its IUPAC name is tert-butyl (2S,5Z)-5-benzylidene-6-oxo-3-phenyl-2-propan-2-yl-2H-pyrazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5Z)-5-benzylidene-6-oxo-3-phenyl-2-propan-2-yl-2H-pyrazine-1-carboxylate
PubChem CID101025937
Molecular FormulaC25H28N2O3
Molecular Weight404.51 g/mol
Exact Mass404.21
IUPAC Nametert-butyl (2S,5Z)-5-benzylidene-6-oxo-3-phenyl-2-propan-2-yl-2H-pyrazine-1-carboxylate
SMILESCC(C)[C@H]1C(c2ccccc2)=N/C(=C\c2ccccc2)C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C25H28N2O3/c1-17(2)22-21(19-14-10-7-11-15-19)26-20(16-18-12-8-6-9-13-18)23(28)27(22)24(29)30-25(3,4)5/h6-17,22H,1-5H3/b20-16-/t22-/m0/s1
InChIKeyULNSOCXVHOAEBL-YEMUAQJGSA-N
XLogP5.32
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.51
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl (2S,5Z)-5-benzylidene-6-oxo-3-phenyl-2-propan-2-yl-2H-pyrazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (2S)-5-methylidene-6-oxo-3-phenyl-2-propan-2-yl-2H-pyrazine-1-carboxylate
CID 11472924
tert-butyl (2R)-5-methyl-6-oxo-3-phenyl-2-propan-2-yl-2,5-dihydropyrazine-1-carboxylate
CID 102241004
tert-butyl (2S)-5-(2,2-dimethylpropyl)-6-oxo-3-phenyl-2-propan-2-yl-2,5-dihydropyrazine-1-carboxylate
CID 101112857
tert-butyl (2R,5S)-5-(3-methoxy-3-oxopropyl)-5-methyl-6-oxo-3-phenyl-2-propan-2-yl-2H-pyrazine-1-carboxylate
CID 10949759
tert-butyl 2-[(4Z)-4-benzylidene-2-methyl-5-oxoimidazol-1-yl]acetate
CID 139476155
tert-butyl 3-benzylidene-2-oxoindole-1-carboxylate
CID 66771877
tert-butyl (3R,4S)-3-(1-ethoxyethoxy)-2-oxo-4-[(E)-2-phenylethenyl]azetidine-1-carboxylate
CID 70177342
tert-butyl 3-methyl-2-oxo-4-phenylazetidine-1-carboxylate
CID 21299736
tert-butyl 3-methyl-4-phenyl-2,5-dihydropyrrole-1-carboxylate
CID 11345968
tert-butyl (2S)-2,4,5-triphenyl-2,3-dihydropyrrole-1-carboxylate
CID 102080261
tert-butyl (3S,4R)-3-[tert-butyl(diphenyl)silyl]oxy-2-oxo-4-[(E)-2-phenylethenyl]azetidine-1-carboxylate
CID 53254258
1-[(2-methylpropan-2-yl)oxycarbonyl]-2-oxo-5-[(4-phenylphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 70974571

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5Z)-5-benzylidene-6-oxo-3-phenyl-2-propan-2-yl-2H-pyrazine-1-carboxylate?
The IUPAC name of tert-butyl (2S,5Z)-5-benzylidene-6-oxo-3-phenyl-2-propan-2-yl-2H-pyrazine-1-carboxylate (CID 101025937) is tert-butyl (2S,5Z)-5-benzylidene-6-oxo-3-phenyl-2-propan-2-yl-2H-pyrazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,5Z)-5-benzylidene-6-oxo-3-phenyl-2-propan-2-yl-2H-pyrazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,5Z)-5-benzylidene-6-oxo-3-phenyl-2-propan-2-yl-2H-pyrazine-1-carboxylate is CC(C)[C@H]1C(c2ccccc2)=N/C(=C\c2ccccc2)C(=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,5Z)-5-benzylidene-6-oxo-3-phenyl-2-propan-2-yl-2H-pyrazine-1-carboxylate?
The InChIKey is ULNSOCXVHOAEBL-YEMUAQJGSA-N. The full InChI is InChI=1S/C25H28N2O3/c1-17(2)22-21(19-14-10-7-11-15-19)26-20(16-18-12-8-6-9-13-18)23(28)27(22)24(29)30-25(3,4)5/h6-17,22H,1-5H3/b20-16-/t22-/m0/s1.
What are the key properties of tert-butyl (2S,5Z)-5-benzylidene-6-oxo-3-phenyl-2-propan-2-yl-2H-pyrazine-1-carboxylate?
tert-butyl (2S,5Z)-5-benzylidene-6-oxo-3-phenyl-2-propan-2-yl-2H-pyrazine-1-carboxylate has a molecular weight of 404.51 g/mol, XLogP of 5.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5Z)-5-benzylidene-6-oxo-3-phenyl-2-propan-2-yl-2H-pyrazine-1-carboxylate is sourced from PubChem (CID 101025937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).