Geometry & MOs

Info

ID:	181967
PubChem CID:	76821492
Reduced:	PN3O3C11H17 (1)
Stoich.:	AB3C3D11E17 (1)
Weight, g/mol:	313.124485
ΔH_f, kcal/mol:	-136.46
Dipole, Da:	4.81
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.893660
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl 2-[(3-chloro-5-fluorophenyl)methyl]pyrrolidine-1-carboxylate

Drug info:

PubChemData

Smile

CCC(=O)NC1=[N+](C(=O)N(C(=O)C1=C)CC)PC

DOS

IR

Vibrations