Geometry & MOs

Info

ID:	47217
PubChem CID:	10530718
Reduced:	S2N5O7C23H30 (1)
Stoich.:	A2B5C7D23E30 (1)
Weight, g/mol:	551.197774
ΔH_f, kcal/mol:	-159.78
Dipole, Da:	7.29
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.030720
Charge, e:	0

Chem-info

IUPAC name:

2-O-benzhydryl 1-O-tert-butyl (2R,4S)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate

Drug info:

PubChemData

Smile

C[N+]1(C[C@@H](C[C@H]1CO)O)C/C=C/C2=C(C3[C@@H]([C@@H](C3=O)NC(=O)/C(=N\OC)/C4=CSC(=N4)N)SC2)C(=O)O

DOS

IR

Vibrations