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N-Hexanoyl-4-(4-bromphenyl)-3-morpholinopyrrol-2-carboxylic acid, methyl ester

View entire compound with spectra: 1 NMR

N-Hexanoyl-4-(4-bromphenyl)-3-morpholinopyrrol-2-carboxylic acid, methyl ester
SpectraBase Compound ID 4WQUhIxbpyP
InChI InChI=1S/C22H27BrN2O4/c1-3-4-5-6-19(26)25-15-18(16-7-9-17(23)10-8-16)20(21(25)22(27)28-2)24-11-13-29-14-12-24/h7-10,15H,3-6,11-14H2,1-2H3
InChIKey WVQKFIFXWCOUBV-UHFFFAOYSA-N
Mol Weight 463.37 g/mol
Molecular Formula C22H27BrN2O4
Exact Mass 462.11542 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 9xQT1BNblqW
Name N-Hexanoyl-4-(4-bromphenyl)-3-morpholinopyrrol-2-carboxylic acid, methyl ester
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 462.115420353 u
Formula C22H27BrN2O4
InChI InChI=1S/C22H27BrN2O4/c1-3-4-5-6-19(26)25-15-18(16-7-9-17(23)10-8-16)20(21(25)22(27)28-2)24-11-13-29-14-12-24/h7-10,15H,3-6,11-14H2,1-2H3
InChIKey WVQKFIFXWCOUBV-UHFFFAOYSA-N
Molecular Weight 463.372 g/mol
SMILES C=1N(C(C(OC)=O)=C(C1C1=CC=C(C=C1)Br)N1CCOCC1)C(CCCCC)=O