Geometry & MOs

Info

ID:	395978
PubChem CID:	135027085
Reduced:	ClN2O4C21H23 (1)
Stoich.:	AB2C4D21E23 (1)
Weight, g/mol:	416.150285
ΔH_f, kcal/mol:	-72.03
Dipole, Da:	6.09
IP(EA), eV:	-9.4(-0.64)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl (2S,3R,4S,5S)-5-(4-chlorophenyl)-3-(4-methylphenyl)-4-nitropyrrolidine-2-carboxylate

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)[C@@H]1[C@H]([C@@H]([C@@H](N1)C2=CC=C(C=C2)Cl)[N+](=O)[O-])C3=CC=CC=C3

DOS

IR

Vibrations