Geometry & MOs

Info

ID:	141177
PubChem CID:	52830969
Reduced:	BrN2O3H15C19 (1)
Stoich.:	AB2C3D15E19 (1)
Weight, g/mol:	449.231456
ΔH_f, kcal/mol:	-4.2
Dipole, Da:	5.81
IP(EA), eV:	-8.86(-0.56)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl N-[[(2S)-1-[3-[(2-cyanophenyl)methoxy]benzoyl]piperidin-2-yl]methyl]carbamate

Drug info:

PubChemData

Smile

C1[C@H]([C@H]1C(=O)NC2=CN=C(C=C2)OC3=CC(=CC=C3)Br)C4=CC=CO4

DOS

IR

Vibrations