Geometry & MOs

Info

ID:	398032
PubChem CID:	135031449
Reduced:	NO3C16H21 (1)
Stoich.:	AB3C16D21 (1)
Weight, g/mol:	333.157623
ΔH_f, kcal/mol:	-79.95
Dipole, Da:	4.06
IP(EA), eV:	-8.48(-0.05)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

dimethyl (3R,3aR,7R,7aR)-1-methyl-7-phenyl-3,3a,4,5,6,7a-hexahydro-2,1-benzoxazole-3,7-dicarboxylate

Drug info:

PubChemData

Smile

CN1[C@@H]2C[C@H](O1)CCC[C@@]2(C3=CC=CC=C3)C(=O)OC

DOS

IR

Vibrations