Geometry & MOs

Info

ID:	423004
PubChem CID:	135118752
Reduced:	NSO3C21H27 (1)
Stoich.:	ABC3D21E27 (1)
Weight, g/mol:	347.209658
ΔH_f, kcal/mol:	-91.09
Dipole, Da:	5.66
IP(EA), eV:	-8.79(-0.24)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(3R,4S)-1-(4-tert-butylbenzoyl)-3-hydroxy-4-propylpiperidine-4-carboxylic acid

Drug info:

PubChemData

Smile

C1C[C@]2(COCC[C@@H]2N(C1)C(=O)CSC3=CC=CC=C3)C4=CCOCC4

DOS

IR

Vibrations