tert-butyl 1-phenacylpyrazin-1-ium-2-carboxylate

C17H19N2O3+ — CID 139736792

IUPACtert-butyl 1-phenacylpyrazin-1-ium-2-carboxylate
SMILESCC(C)(C)OC(=O)c1cncc[n+]1CC(=O)c1ccccc1
InChIInChI=1S/C17H19N2O3/c1-17(2,3)22-16(21)14-11-18-9-10-19(14)12-15(20)13-7-5-4-6-8-13/h4-11H,12H2,1-3H3/q+1
InChIKeyNGIQLGLVBKEHQA-UHFFFAOYSA-N
MW299.35 g/mol
LogP2.21
Rot. Bonds4

About tert-butyl 1-phenacylpyrazin-1-ium-2-carboxylate

tert-butyl 1-phenacylpyrazin-1-ium-2-carboxylate (PubChem CID 139736792) has the molecular formula C17H19N2O3+ and a molecular weight of 299.35 g/mol. Its IUPAC name is tert-butyl 1-phenacylpyrazin-1-ium-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-phenacylpyrazin-1-ium-2-carboxylate
PubChem CID139736792
Molecular FormulaC17H19N2O3+
Molecular Weight299.35 g/mol
Exact Mass299.14
IUPAC Nametert-butyl 1-phenacylpyrazin-1-ium-2-carboxylate
SMILESCC(C)(C)OC(=O)c1cncc[n+]1CC(=O)c1ccccc1
InChIInChI=1S/C17H19N2O3/c1-17(2,3)22-16(21)14-11-18-9-10-19(14)12-15(20)13-7-5-4-6-8-13/h4-11H,12H2,1-3H3/q+1
InChIKeyNGIQLGLVBKEHQA-UHFFFAOYSA-N
XLogP2.21
TPSA60.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(2-acetylpyrazin-1-ium-1-yl)-1-phenylethanone
CID 139737742
(4-methylphenyl) 1-phenacylpyrazin-1-ium-2-carboxylate
CID 139737159
3-oxo-3-(1-phenacylpyrazin-1-ium-2-yl)propanoic acid
CID 139737601
tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;tribromomethyl 1-phenacylpyrazin-1-ium-2-carboxylate
CID 139737686
tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;trifluoromethyl 1-phenacylpyrazin-1-ium-2-carboxylate
CID 139737856
2-(1-phenacylpyrazin-1-ium-2-yl)prop-2-enoic acid
CID 139735740
ethyl 1-phenacylpyrazin-1-ium-2-carboxylate;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139735486
tert-butyl 1-phenacylpyridin-1-ium-2-carboxylate;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139730847
1-phenyl-2-(2-propoxypyrazin-1-ium-1-yl)ethanone
CID 139735922
2-[2-(anthracene-9-carbonyl)pyrazin-1-ium-1-yl]-1-phenylethanone
CID 139737489
(3-azidophenyl) 1-phenacylpyrazin-1-ium-2-carboxylate
CID 139737364
1-phenyl-2-[2-(1,2,2-trifluoroethenyl)pyrazin-1-ium-1-yl]ethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139737147

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-phenacylpyrazin-1-ium-2-carboxylate?
The IUPAC name of tert-butyl 1-phenacylpyrazin-1-ium-2-carboxylate (CID 139736792) is tert-butyl 1-phenacylpyrazin-1-ium-2-carboxylate.
What is the SMILES notation for tert-butyl 1-phenacylpyrazin-1-ium-2-carboxylate?
The canonical SMILES for tert-butyl 1-phenacylpyrazin-1-ium-2-carboxylate is CC(C)(C)OC(=O)c1cncc[n+]1CC(=O)c1ccccc1.
What is the InChIKey of tert-butyl 1-phenacylpyrazin-1-ium-2-carboxylate?
The InChIKey is NGIQLGLVBKEHQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N2O3/c1-17(2,3)22-16(21)14-11-18-9-10-19(14)12-15(20)13-7-5-4-6-8-13/h4-11H,12H2,1-3H3/q+1.
What are the key properties of tert-butyl 1-phenacylpyrazin-1-ium-2-carboxylate?
tert-butyl 1-phenacylpyrazin-1-ium-2-carboxylate has a molecular weight of 299.35 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-phenacylpyrazin-1-ium-2-carboxylate is sourced from PubChem (CID 139736792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).