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3-Pyrazolidineacetic acid, 1-acetyl-4,5-dicyano-3-(methoxycarbonyl)-2-methyl-, methyl ester, (3.alpha.,4.beta.,5.alpha.)-(.+-.)-

View entire compound with spectra: 1 MS (GC)

3-Pyrazolidineacetic acid, 1-acetyl-4,5-dicyano-3-(methoxycarbonyl)-2-methyl-, methyl ester, (3.alpha.,4.beta.,5.alpha.)-(.+-.)-
SpectraBase Compound ID 9Y8bULT5Znd
InChI InChI=1S/C13H16N4O5/c1-8(18)17-10(7-15)9(6-14)13(16(17)2,12(20)22-4)5-11(19)21-3/h9-10H,5H2,1-4H3/t9-,10-,13+/m0/s1
InChIKey HIEBCVIHOWXLAW-OUJBWJOFSA-N
Mol Weight 308.29 g/mol
Molecular Formula C13H16N4O5
Exact Mass 308.11207 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID gEPkr4wQS
Name 3-Pyrazolidineacetic acid, 1-acetyl-4,5-dicyano-3-(methoxycarbonyl)-2-methyl-, methyl ester, (3.alpha.,4.beta.,5.alpha.)-(.+-.)-
CAS Registry Number 70910-25-7
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C13H16N4O5
InChI InChI=1S/C13H16N4O5/c1-8(18)17-10(7-15)9(6-14)13(16(17)2,12(20)22-4)5-11(19)21-3/h9-10H,5H2,1-4H3/t9-,10-,13+/m0/s1
InChIKey HIEBCVIHOWXLAW-OUJBWJOFSA-N
Molecular Weight 308.294 g/mol
SMILES [C@]1(N(N(C(=O)C)[C@]([C@@]1(C#N)[H])(C#N)[H])C)(CC(=O)OC)C(=O)OC
SPLASH splash10-0ap0-0090000000-d93934037ce964278813
Source of Spectrum K-112-1730-0
Synonyms Methyl (3R,4S,5R)-1-acetyl-4,5-dicyano-3-(2-methoxy-2-oxoethyl)-2-methyl-3-pyrazolidinecarboxylate Methyl ester of (3R,4S,5S,3S,4R,5R)-2-acetyl-3,4-dicyano-5-(methoxycarbonylmethyl)-1-methyl-5-pyrazolidincarboxylic acid
Wiley ID 1309411