Geometry & MOs

Info

ID:	382136
PubChem CID:	134973089
Reduced:	NO2C21H38 (1)
Stoich.:	AB2C21D38 (1)
Weight, g/mol:	571.293388
ΔH_f, kcal/mol:	-74.36
Dipole, Da:	3.05
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.756612
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl (2R,3S,4R,5S)-2-[(E)-3-oxobut-1-enyl]-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidine-1-carboxylate

Drug info:

PubChemData

Smile

CCCCCCCCCCCCC1(CCC(N1[O])(C)C)C#CCO

DOS

IR

Vibrations