Geometry & MOs

Info

ID:	324139
PubChem CID:	126677006
Reduced:	N3O3C22H31 (1)
Stoich.:	A3B3C22D31 (1)
Weight, g/mol:	500.13107
ΔH_f, kcal/mol:	-119.24
Dipole, Da:	5.89
IP(EA), eV:	-9.03(-0.57)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl (3S,4R)-4-(4-bromophenyl)-3-[(3-oxo-1,2-dihydroisoindol-5-yl)oxymethyl]piperidine-1-carboxylate

Drug info:

PubChemData

Smile

C[C@@H]1[C@H]([C@@H](CCN1)C2CCN(CC2)C(=O)C)COC3=CC4=C(CNC4=O)C=C3

DOS

IR

Vibrations