Geometry & MOs

Info

ID:	132681
PubChem CID:	51400937
Reduced:	ClNO4C17H23 (1)
Stoich.:	ABC4D17E23 (1)
Weight, g/mol:	186.149404
ΔH_f, kcal/mol:	-167.07
Dipole, Da:	1.9
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.760173
Charge, e:	1

Chem-info

IUPAC name:

ethyl (2R,4R)-4-propan-2-ylpyrrolidin-1-ium-2-carboxylate

Drug info:

PubChemData

Smile

CCOC(=O)[C@H]1[C@@H]([C@@H]([NH2+][C@@H]1C2=CC=C(C=C2)Cl)C(=O)OCC)C

DOS

IR

Vibrations