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(3aR,6R,8aS)-tert-Butyl 7-(2-(tert-Butoxy)-2-oxoethyl)-6-ethyl-8-oxo-3,3a,6,7,8,8a-hexahydro pyrrolo[2,3-c]azepin-1(2H)-carboxylate

View entire compound with spectra: 1 MS (GC)

(3aR,6R,8aS)-tert-Butyl 7-(2-(tert-Butoxy)-2-oxoethyl)-6-ethyl-8-oxo-3,3a,6,7,8,8a-hexahydro pyrrolo[2,3-c]azepin-1(2H)-carboxylate
SpectraBase Compound ID 9M5EzVx2yKm
InChI InChI=1S/C21H34N2O5/c1-8-15-10-9-14-11-12-22(19(26)28-21(5,6)7)17(14)18(25)23(15)13-16(24)27-20(2,3)4/h9-10,14-15,17H,8,11-13H2,1-7H3/t14-,15+,17-/m0/s1
InChIKey OFDQWGDXAGZSFB-UXLLHSPISA-N
Mol Weight 394.5 g/mol
Molecular Formula C21H34N2O5
Exact Mass 394.246772 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID KFEPFH1fQT2
Name (3aR,6R,8aS)-tert-Butyl 7-(2-(tert-Butoxy)-2-oxoethyl)-6-ethyl-8-oxo-3,3a,6,7,8,8a-hexahydro pyrrolo[2,3-c]azepin-1(2H)-carboxylate
Appearance Dark green oil
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C21H34N2O5
InChI InChI=1S/C21H34N2O5/c1-8-15-10-9-14-11-12-22(19(26)28-21(5,6)7)17(14)18(25)23(15)13-16(24)27-20(2,3)4/h9-10,14-15,17H,8,11-13H2,1-7H3/t14-,15+,17-/m0/s1
InChIKey OFDQWGDXAGZSFB-UXLLHSPISA-N
Instrument Name Agilent 6890-5937 N
Ionization Type EI
Literature Reference DOI 10.1002/chem.202000307
Molecular Weight 394.512 g/mol
Optical Rotation [a]D20 = -546.2 (365 nm), -344.0 (436 nm), -200.4 (546 nm), -175.7 (579 nm), -169.3 (589 nm) (c = 0.540 g/100 ml, CHCl3)
SMILES C1N([C@]2([C@](C1)(C=C[C@](N(C2=O)CC(=O)OC(C)(C)C)(CC)[H])[H])[H])C(=O)OC(C)(C)C
SPLASH splash10-0ap3-9780000000-83e88cc3d59f8f99935e
Source of Spectrum QE-26-SM30-(R,S,R)-7a
Thin-Layer Chromatography Rf = 0.20 (Silica, cHex/EtOAc, 1:1)
Wiley ID 1858586