Geometry & MOs

Info

ID:	243642
PubChem CID:	99233591
Reduced:	BrFN2O4C20H28 (1)
Stoich.:	ABC2D4E20F28 (1)
Weight, g/mol:	431.242021
ΔH_f, kcal/mol:	-233.21
Dipole, Da:	4.34
IP(EA), eV:	-9.21(-0.58)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl N-[[(3S)-1-[(2S)-1-(2-hydroxybenzoyl)pyrrolidine-2-carbonyl]piperidin-3-yl]methyl]carbamate

Drug info:

PubChemData

Smile

C[C@@H](C(=O)N1CCC[C@H](C1)CNC(=O)OC(C)(C)C)OC2=C(C=C(C=C2)F)Br

DOS

IR

Vibrations