Geometry & MOs

Info

ID:	296674
PubChem CID:	117588103
Reduced:	BrNOC11H14 (1)
Stoich.:	ABCD11E14 (1)
Weight, g/mol:	321.168856
ΔH_f, kcal/mol:	-27.87
Dipole, Da:	0.98
IP(EA), eV:	-9.5(-0.28)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-methyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrimidine-5-carboxylic acid

Drug info:

PubChemData

Smile

C1CO[C@@H](C[C@@H]1N)C2=CC(=CC=C2)Br

DOS

IR

Vibrations