Geometry & MOs

Info

ID:	311944
PubChem CID:	126599425
Reduced:	O4N6C27H34 (1)
Stoich.:	A4B6C27D34 (1)
Weight, g/mol:	185.141579
ΔH_f, kcal/mol:	-82.68
Dipole, Da:	4.39
IP(EA), eV:	-8.63(-0.59)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S,3R)-3-methoxy-2-methyl-1-pyrrolidin-1-ylbutan-1-one

Drug info:

PubChemData

Smile

C[C@H]([C@@H](C(=O)N1CCC[C@H]1C2=NC=C(N2)/C=C/C3=CC=C(C=C3)/C=C/C4CN=CN4)NC(=O)OC)OC

DOS

IR

Vibrations