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Isonipecotic acid, N-(3-methoxybenzoyl)-, heptyl ester

View entire compound with spectra: 1 NMR

Isonipecotic acid, N-(3-methoxybenzoyl)-, heptyl ester
SpectraBase Compound ID 3eLlazgtAgp
InChI InChI=1S/C21H31NO4/c1-3-4-5-6-7-15-26-21(24)17-11-13-22(14-12-17)20(23)18-9-8-10-19(16-18)25-2/h8-10,16-17H,3-7,11-15H2,1-2H3
InChIKey YVQXLIPGTAICPI-UHFFFAOYSA-N
Mol Weight 361.48 g/mol
Molecular Formula C21H31NO4
Exact Mass 361.225308 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 3YpqcmEqKUq
Name Isonipecotic acid, N-(3-methoxybenzoyl)-, heptyl ester
Comments Computed using HOSE algorithm
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Exact Mass 361.225308478 u
Formula C21H31NO4
InChI InChI=1S/C21H31NO4/c1-3-4-5-6-7-15-26-21(24)17-11-13-22(14-12-17)20(23)18-9-8-10-19(16-18)25-2/h8-10,16-17H,3-7,11-15H2,1-2H3
InChIKey YVQXLIPGTAICPI-UHFFFAOYSA-N
Molecular Weight 361.482 g/mol
SMILES CCCCCCCOC(C1CCN(C(C2=CC(=CC=C2)OC)=O)CC1)=O