Geometry & MOs

Info

ID:	396222
PubChem CID:	135027738
Reduced:	ClN2O4H17C18 (1)
Stoich.:	AB2C4D17E18 (1)
Weight, g/mol:	298.072035
ΔH_f, kcal/mol:	-53.92
Dipole, Da:	3.43
IP(EA), eV:	-9.71(-0.76)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations