CID 68413788

Tert-butyl cis-3-amino-4-(benzyloxycarbonylamino)piperidine-1-carboxylate

Structural Information

Molecular Formula
C18H27N3O4
SMILES
CC(C)(C)OC(=O)N1CC[C@H]([C@H](C1)N)NC(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C18H27N3O4/c1-18(2,3)25-17(23)21-10-9-15(14(19)11-21)20-16(22)24-12-13-7-5-4-6-8-13/h4-8,14-15H,9-12,19H2,1-3H3,(H,20,22)/t14-,15+/m0/s1
InChIKey
RBQHRSMMDLWGKF-LSDHHAIUSA-N
Compound name
tert-butyl (3S,4R)-3-amino-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

349.20016 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.20744 184.4
[M+Na]+ 372.18938 186.7
[M-H]- 348.19288 188.2
[M+NH4]+ 367.23398 195.0
[M+K]+ 388.16332 185.0
[M+H-H2O]+ 332.19742 175.6
[M+HCOO]- 394.19836 200.9
[M+CH3COO]- 408.21401 215.3
[M+Na-2H]- 370.17483 184.9
[M]+ 349.19961 181.7
[M]- 349.20071 181.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe