Geometry & MOs

Info

ID:	396223
PubChem CID:	135027739
Reduced:	ClN2O4C13H15 (1)
Stoich.:	AB2C4D13E15 (1)
Weight, g/mol:	358.132885
ΔH_f, kcal/mol:	-80.27
Dipole, Da:	3.16
IP(EA), eV:	-9.8(-0.79)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl (2R,3R,4S,5R)-3-(4-fluorophenyl)-5-(4-methylphenyl)-4-nitropyrrolidine-2-carboxylate

Drug info:

PubChemData

Smile

C[C@@H]1[C@H]([C@@H]([C@@H](N1)C(=O)OC)C2=CC=CC=C2Cl)[N+](=O)[O-]

DOS

IR

Vibrations