Geometry & MOs

Info

ID:	447410
PubChem CID:	135282671
Reduced:	BrClFO2N4H17C26 (1)
Stoich.:	ABCD2E4F17G26 (1)
Weight, g/mol:	533.198044
ΔH_f, kcal/mol:	38.95
Dipole, Da:	4.02
IP(EA), eV:	-9.87(-1.74)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl 4-[(1R)-1-[4-(4-chlorobenzoyl)-3-fluoro-5-methoxycarbonylphenyl]-1-hydroxypropyl]piperidine-1-carboxylate

Drug info:

PubChemData

Smile

C1CC1(CO[C@@]2(C3=C(C=C(C=C3F)Br)C(=O)N2CC4=NC=C(C=C4)C#N)C5=CC=C(C=C5)Cl)C#N

DOS

IR

Vibrations