Geometry & MOs

Info

ID:	324140
PubChem CID:	126677008
Reduced:	BrN2O4C25H29 (1)
Stoich.:	AB2C4D25E29 (1)
Weight, g/mol:	515.209007
ΔH_f, kcal/mol:	-148.48
Dipole, Da:	3.59
IP(EA), eV:	-9.06(-0.52)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl 5-[[(3S,4R)-4-[4-(methanesulfonamido)phenyl]piperidin-3-yl]methoxy]-3-oxo-1H-isoindole-2-carboxylate

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)N1CC[C@H]([C@@H](C1)COC2=CC3=C(CNC3=O)C=C2)C4=CC=C(C=C4)Br

DOS

IR

Vibrations