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(3aS,6R,8aR)-tert-Butyl 6-ethyl-7-((R)-1-methoxy-1-oxo-3-phenylpropane-2-yl)-8-oxo-3,3a,6,7,8,8a-hexahydropyrrolo[2,3-c]azepin-1(2H)-carboxylate

View entire compound with spectra: 1 MS (GC)

(3aS,6R,8aR)-tert-Butyl 6-ethyl-7-((R)-1-methoxy-1-oxo-3-phenylpropane-2-yl)-8-oxo-3,3a,6,7,8,8a-hexahydropyrrolo[2,3-c]azepin-1(2H)-carboxylate
SpectraBase Compound ID 7aNuroxeCBS
InChI InChI=1S/C25H34N2O5/c1-6-19-13-12-18-14-15-26(24(30)32-25(2,3)4)21(18)22(28)27(19)20(23(29)31-5)16-17-10-8-7-9-11-17/h7-13,18-21H,6,14-16H2,1-5H3/t18-,19-,20-,21-/m1/s1
InChIKey OMWXGJYLSVSXES-XRXFAXGQSA-N
Mol Weight 442.6 g/mol
Molecular Formula C25H34N2O5
Exact Mass 442.246772 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID KWunfbBFD4B
Name (3aS,6R,8aR)-tert-Butyl 6-ethyl-7-((R)-1-methoxy-1-oxo-3-phenylpropane-2-yl)-8-oxo-3,3a,6,7,8,8a-hexahydropyrrolo[2,3-c]azepin-1(2H)-carboxylate
Appearance Colorless viscous oil
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C25H34N2O5
InChI InChI=1S/C25H34N2O5/c1-6-19-13-12-18-14-15-26(24(30)32-25(2,3)4)21(18)22(28)27(19)20(23(29)31-5)16-17-10-8-7-9-11-17/h7-13,18-21H,6,14-16H2,1-5H3/t18-,19-,20-,21-/m1/s1
InChIKey OMWXGJYLSVSXES-XRXFAXGQSA-N
Instrument Name Agilent 6890-5937 N
Ionization Type EI
Literature Reference DOI 10.1002/chem.202000307
Molecular Weight 442.556 g/mol
Optical Rotation [a]D20 = +459.8 (365 nm), +284.7 (436 nm), -165.1 (546 nm), -144.5 (579 nm), -137.9 (589 nm) (c = 0.515 g/100 ml, CHCl3)
SMILES C1N([C@@]2([C@@](C1)(C=C[C@](N(C2=O)[C@@](C(=O)OC)(Cc1ccccc1)[H])(CC)[H])[H])[H])C(=O)OC(C)(C)C
SPLASH splash10-00di-6891000000-059ffefdd043db04220f
Source of Spectrum QE-26-SM41-(S,R,R,R)-7b
Thin-Layer Chromatography Rf = 0.24 (Silica, cHex/EtOAc, 1:1)
Wiley ID 1858590