Geometry & MOs

Info

ID:

81949

PubChem CID:

49855391

Reduced:

BFN2O4C31H46 (1)

Stoich.:

ABC2D4E31F46 (1)

Weight, g/mol:

542.352717

ΔHf, kcal/mol:

-320.24

Dipole, Da:

7.36

IP(EA), eV:

 -9.61(-0.26)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

tert-butyl N-[1-(3-methoxyphenyl)-3-[[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]amino]-3-oxopropyl]carbamate

Drug info:

PubChemData

Smile

B1(O[C@@H]2C[C@@H]3C[C@H]([C@@]2(O1)C)C3(C)C)[C@H](CC(C)C)NC(=O)CC(C4=CC(=CC=C4)F)NC(=O)C5CCCCC5

DOS

IR

Vibrations