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]+ 328.13548 172.7
[M+Na]+ 350.11742 179.9
[M-H]- 326.12092 174.6
[M+NH4]+ 345.16202 186.9
[M+K]+ 366.09136 177.1
[M+H-H2O]+ 310.12546 164.7
[M+HCOO]- 372.12640 187.0
[M+CH3COO]- 386.14205 205.6
[M+Na-2H]- 348.10287 170.0
[M]+ 327.12765 170.8
[M]- 327.12875 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.