Geometry & MOs

Info

ID:	134445
PubChem CID:	51697472
Reduced:	ClN2O5H15C17 (1)
Stoich.:	AB2C5D15E17 (1)
Weight, g/mol:	323.200905
ΔH_f, kcal/mol:	-93.97
Dipole, Da:	6.22
IP(EA), eV:	-8.85(-2.08)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl N-[(3S)-1-[(1R)-2-amino-1-(3-fluorophenyl)ethyl]pyrrolidin-3-yl]carbamate

Drug info:

PubChemData

Smile

CC1=CC=CC=C1NC(=O)[C@@H](C)OC(=O)C2=C(C=C(C=C2)Cl)[N+](=O)[O-]

DOS

IR

Vibrations