Geometry & MOs

Info

ID:	296898
PubChem CID:	117600078
Reduced:	S2N4F5O7H33C37 (1)
Stoich.:	A2B4C5D7E33F37 (1)
Weight, g/mol:	337.168936
ΔH_f, kcal/mol:	-369.04
Dipole, Da:	4.58
IP(EA), eV:	-8.9(-1.06)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-O-tert-butyl 3-O-methyl (3R,4S)-4-(4-fluorophenyl)piperidine-1,3-dicarboxylate

Drug info:

PubChemData

Smile

COC1=CC=C(C=C1)CN2C[C@H]([C@H](CC2=O)C3=CC(=C(C=C3F)F)F)COC4=CC(=C(C=C4F)S(=O)(=O)N(CC5=C(C=C(C=C5)OC)OC)C6=NC=NS6)F

DOS

IR

Vibrations