CID 17749745

Rac-tert-butyl (3r,4s)-3-amino-4-phenylpyrrolidine-1-carboxylate

Structural Information

Molecular Formula
C15H22N2O2
SMILES
CC(C)(C)OC(=O)N1C[C@H]([C@@H](C1)N)C2=CC=CC=C2
InChI
InChI=1S/C15H22N2O2/c1-15(2,3)19-14(18)17-9-12(13(16)10-17)11-7-5-4-6-8-11/h4-8,12-13H,9-10,16H2,1-3H3/t12-,13+/m0/s1
InChIKey
UEGLRNLEEDBVTH-QWHCGFSZSA-N
Compound name
tert-butyl (3S,4R)-3-amino-4-phenylpyrrolidine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

69
Patents

262.16812 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.175396 163.6
[M+Na]+ 285.157338 169.2
[M-H]- 261.160844 168.4
[M+NH4]+ 280.201943 180.4
[M+K]+ 301.131278 166.7
[M+H-H2O]+ 245.165380 156.4
[M+HCOO]- 307.166321 182.8
[M+CH3COO]- 321.181971 197.3
[M+Na-2H]- 283.142786 164.4
[M]+ 262.16757142 161.4
[M]- 262.16866858 161.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe