CID 132371675

Rac-(3r,4s)-1-((tert-butoxy)carbonyl)-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylic acid

Structural Information

Molecular Formula
C16H19F2NO4
SMILES
CC(C)(C)OC(=O)N1C[C@@H]([C@H](C1)C(=O)O)C2=C(C=C(C=C2)F)F
InChI
InChI=1S/C16H19F2NO4/c1-16(2,3)23-15(22)19-7-11(12(8-19)14(20)21)10-5-4-9(17)6-13(10)18/h4-6,11-12H,7-8H2,1-3H3,(H,20,21)/t11-,12+/m1/s1
InChIKey
NCUUKHSFJJXMGC-NEPJUHHUSA-N
Compound name
(3R,4S)-4-(2,4-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

327.1282 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.135476 172.7
[M+Na]+ 350.117418 179.9
[M-H]- 326.120924 174.6
[M+NH4]+ 345.162023 186.9
[M+K]+ 366.091358 177.1
[M+H-H2O]+ 310.125460 164.7
[M+HCOO]- 372.126401 187.0
[M+CH3COO]- 386.142051 205.6
[M+Na-2H]- 348.102866 170.0
[M]+ 327.12765142 170.8
[M]- 327.12874858 170.8
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

No patent data available for this compound.