(2S)-2-[(9aS)-1,5-diketo-3,4,7,8,9,9a-hexahydropyrrolo[2,1-d][1,2,5]triazepin-2-yl]-3-phenyl-propionic acid methyl ester

SpectraBase Compound ID	5dxkSSM0EWW
InChI	InChI=1S/C17H21N3O4/c1-24-17(23)14(10-12-6-3-2-4-7-12)20-16(22)13-8-5-9-19(13)15(21)11-18-20/h2-4,6-7,13-14,18H,5,8-11H2,1H3/t13-,14-/m0/s1
InChIKey	AERLLWGWMRPDAC-KBPBESRZSA-N Google Search
Mol Weight	331.37 g/mol
Molecular Formula	C17H21N3O4
Exact Mass	331.153206 g/mol

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SpectraBase Spectrum ID	6Ecj2O4rq7w
Name	(2S)-2-[(9aS)-1,5-diketo-3,4,7,8,9,9a-hexahydropyrrolo[2,1-d][1,2,5]triazepin-2-yl]-3-phenyl-propionic acid methyl ester
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Formula	C17H21N3O4
InChI	InChI=1S/C17H21N3O4/c1-24-17(23)14(10-12-6-3-2-4-7-12)20-16(22)13-8-5-9-19(13)15(21)11-18-20/h2-4,6-7,13-14,18H,5,8-11H2,1H3/t13-,14-/m0/s1
InChIKey	AERLLWGWMRPDAC-KBPBESRZSA-N
Molecular Weight	331.372 g/mol
SMILES	N1CC(N2[C@](C(N1[C@](C(=O)OC)(Cc1ccccc1)[H])=O)(CCC2)[H])=O
SPLASH	splash10-03l0-9733000000-d35c109447752ee44e65
Source of Spectrum	KC-0-2310-29
Synonyms	(2S)-2-[(9aS)-1,5-dioxo-3,4,7,8,9,9a-hexahydropyrrolo[2,1-d][1,2,5]triazepin-2-yl]-3-phenylpropanoic acid methyl ester Methyl (2S)-2-[(9aS)-1,5-bis(oxidanylidene)-3,4,7,8,9,9a-hexahydropyrrolo[2,1-d][1,2,5]triazepin-2-yl]-3-phenyl-propanoate Methyl (2S)-2-[(9aS)-1,5-dioxo-3,4,7,8,9,9a-hexahydropyrrolo[2,1-d][1,2,5]triazepin-2-yl]-3-phenyl-propanoate
Wiley ID	823033