Geometry & MOs

Info

ID:	135781
PubChem CID:	51934895
Reduced:	FO2N3C22H24 (1)
Stoich.:	AB2C3D22E24 (1)
Weight, g/mol:	406.157182
ΔH_f, kcal/mol:	-70.01
Dipole, Da:	6.35
IP(EA), eV:	-8.96(-0.67)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl (3R)-3-[1-(2-amino-6-chloropyrimidin-4-yl)piperidin-4-yl]-3-(4-fluorophenyl)propanoate

Drug info:

PubChemData

Smile

CCOC(=O)C[C@@H](C1CCN(CC1)C2=NC=C(C=C2)C#N)C3=CC=C(C=C3)F

DOS

IR

Vibrations