CC1=C([N+](=CC=C1)[O-])C2=CC(=CC=C2)C(=O)OC(C)(C)C
CAS: 1083057-13-9
Name: tert-butyl 3-(3-methyl-1-oxidopyridin-1-ium-2-yl)benzoate
SMILES: CC1=C([N+](=CC=C1)[O-])C2=CC(=CC=C2)C(=O)OC(C)(C)C

Molecular Processing

Molecular formula
C17H19NO3
Molecular weight
285.34
Exact mass
285.1365
XLogP
3.25
TPSA
53.24
H-bond donors
0
H-bond acceptors
3
Rotatable bonds
2
Heavy atoms
21
Rings
2
Aromatic rings
2
Saturated rings
0
Aliphatic rings
0
Stereo centers
0
Undefined stereo
0
Formal charge
0
Heteroatoms
4
Covalent units
1
Fraction Csp3
0.294
Molar refractivity
80.74

Supplementary Information

InChIKey: GABVOLXSMGHLPI-UHFFFAOYSA-N
Synonyme
1083057-13-92-(3-(tert-butoxycarbonyl)phenyl)-3-methylpyridine 1-oxidetert-butyl 3-(3-methyl-1-oxidopyridin-1-ium-2-yl)benzoate2-{3-[(tert-butoxy)carbonyl]phenyl}-3-methylpyridin-1-ium-1-olate2-(3-(tert-butoxycarbonyl)phenyl)-3-Methylpyridin-1-iuM hydroxideSCHEMBL725348GABVOLXSMGHLPI-UHFFFAOYSA-NHS-6447CS-00085082-(3-(tert-butoxycarbonyl)phenyl)- 3-methylpyridine-1-oxide
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