Geometry & MOs

Info

ID:	324330
PubChem CID:	126677449
Reduced:	FN2O3C30H33 (1)
Stoich.:	AB2C3D30E33 (1)
Weight, g/mol:	451.247107
ΔH_f, kcal/mol:	-101.04
Dipole, Da:	6.9
IP(EA), eV:	-8.62(-0.39)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)[C@@H]2CCN([C@@H]([C@H]2COC3=CC4=C(CNC4=O)C=C3)CF)CCC5=CC=CC=C5

DOS

IR

Vibrations