CID 12162212

3-benzyl 1-tert-butyl pyrrolidine-1,3-dicarboxylate

Structural Information

Molecular Formula
C17H23NO4
SMILES
CC(C)(C)OC(=O)N1CCC(C1)C(=O)OCC2=CC=CC=C2
InChI
InChI=1S/C17H23NO4/c1-17(2,3)22-16(20)18-10-9-14(11-18)15(19)21-12-13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3
InChIKey
BESMPWHULNZSGH-UHFFFAOYSA-N
Compound name
3-O-benzyl 1-O-tert-butyl pyrrolidine-1,3-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

305.16272 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.169996 173.4
[M+Na]+ 328.151938 177.8
[M-H]- 304.155444 178.1
[M+NH4]+ 323.196543 188.5
[M+K]+ 344.125878 176.4
[M+H-H2O]+ 288.159980 165.9
[M+HCOO]- 350.160921 191.1
[M+CH3COO]- 364.176571 201.2
[M+Na-2H]- 326.137386 173.5
[M]+ 305.16217142 174.7
[M]- 305.16326858 174.7
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