Geometry & MOs

Info

ID:	321779
PubChem CID:	126666970
Reduced:	F4O5N6C20H24 (1)
Stoich.:	A4B5C6D20E24 (1)
Weight, g/mol:	324.164934
ΔH_f, kcal/mol:	-317.51
Dipole, Da:	3.37
IP(EA), eV:	-9.18(-1.23)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl (2R,4S)-4-cyano-2-(2,5-difluoro-1-methylcyclohexa-2,4-dien-1-yl)pyrrolidine-1-carboxylate

Drug info:

PubChemData

Smile

CN(CC1=CC(=CCC1OC(F)(F)F)F)C(=O)C2=NNC3=NC=NC(C23)N[C@@H]4COC[C@H]([C@H]4O)O

DOS

IR

Vibrations