Geometry & MOs

Info

ID:	381527
PubChem CID:	134972290
Reduced:	ClN2O2C26H27 (1)
Stoich.:	AB2C2D26E27 (1)
Weight, g/mol:	434.176106
ΔH_f, kcal/mol:	-26.4
Dipole, Da:	5.88
IP(EA), eV:	-9.16(-0.74)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl (3S,4R)-3-(4-chlorophenyl)-4-cyano-4-(methylamino)-4-naphthalen-2-ylbutanoate

Drug info:

PubChemData

Smile

CC(C)(C)OC(=O)C[C@@H](C1=CC=C(C=C1)Cl)[C@@](C#N)(C2=CC3=CC=CC=C3C=C2)NC

DOS

IR

Vibrations