Geometry & MOs

Info

ID:	314894
PubChem CID:	126623934
Reduced:	BrFO3N8H24C26 (1)
Stoich.:	ABC3D8E24F26 (1)
Weight, g/mol:	460.10314
ΔH_f, kcal/mol:	1.11
Dipole, Da:	2.66
IP(EA), eV:	-8.77(-1.47)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl 4-[(5-bromo-4-methoxycarbonyl-3-methylthiophen-2-yl)-ethylamino]piperidine-1-carboxylate

Drug info:

PubChemData

Smile

CC1=NC=C(C=N1)C2=CC\3=C(C=C2)N(N/C3=C(/C)\N=O)CC(=O)N4C[C@@H](C[C@H]4C(=O)NC5=NC(=CC=C5)Br)F

DOS

IR

Vibrations