2-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidine hydrochloride

• ChemBase ID: 162699
• Molecular Formular: C10H21BClNO2
• Molecular Mass: 233.54324
• Monoisotopic Mass: 233.135387
• SMILES: C1(OB(OC1(C)C)C1CCCN1)(C)C.Cl
• Canonical SMILES: CC1(C)OB(OC1(C)C)C1CCCN1.Cl
• InChI: InChI=1S/C10H20BNO2.ClH/c1-9(2)10(3,4)14-11(13-9)8-6-5-7-12-8;/h8,12H,5-7H2,1-4H3;1H
• InChIKey: KACPBWGBUOFTBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidine hydrochloride
• IUPAC Traditional name: 2-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidine hydrochloride
• Synonyms: 2-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidine Hydrochloride; H-Boroproline Pinacol Hydrochloride

Database IDs

• CAS Number: 123948-28-7
• PubChem SID: 162256834
• PubChem CID: 71314197

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0773056
• LogD (pH = 7.4): -0.39023334
• Log P: 2.5078
• Molar Refractivity: 51.0319 cm^3
• Polarizability: 22.585865 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - B675500

A proline boronic acid analog as inhibitor of dipeptidyl aminopeptidase IV.

REFERENCES

• Bachovchin, W.W., et al.: J. Biol. Chem., 265, 3738 (1990)