Geometry & MOs

Info

ID:	43788
PubChem CID:	10321792
Reduced:	NO4C29H29 (1)
Stoich.:	AB4C29D29 (1)
Weight, g/mol:	455.242021
ΔH_f, kcal/mol:	-80.48
Dipole, Da:	2.16
IP(EA), eV:	-9.31(-0.31)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl 2-[1-[(2S)-1-(4-cyanobenzoyl)-2-methylpyrrolidine-2-carbonyl]piperidin-4-yl]oxyacetate

Drug info:

PubChemData

Smile

CC1(O[C@H]2[C@@H](C=C([C@H]2O1)C(=O)OC)NC(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5)C

DOS

IR

Vibrations