Geometry & MOs

Info

ID:	421922
PubChem CID:	135116851
Reduced:	NF3O4C17H20 (1)
Stoich.:	AB3C4D17E20 (1)
Weight, g/mol:	380.246378
ΔH_f, kcal/mol:	-311.37
Dipole, Da:	6.19
IP(EA), eV:	-9.59(-0.93)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(4-tert-butylphenyl)-4-[(3S,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]butan-1-one

Drug info:

PubChemData

Smile

C[C@]1(CCOC2([C@H]1O)CCN(CC2)C(=O)C3=CC(=C(C=C3F)F)F)O

DOS

IR

Vibrations