(1-acetylpyrrolidin-2-yl)boronic acid

• ChemBase ID: 290822
• Molecular Formular: C6H12BNO3
• Molecular Mass: 156.97538
• Monoisotopic Mass: 157.09102365
• SMILES: O=C(N1C(B(O)O)CCC1)C
• Canonical SMILES: OB(C1CCCN1C(=O)C)O
• InChI: InChI=1S/C6H12BNO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6,10-11H,2-4H2,1H3
• InChIKey: WTJDJKWJLYRNPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-acetylpyrrolidin-2-yl)boronic acid
• IUPAC Traditional name: 1-acetylpyrrolidin-2-ylboronic acid
• Synonyms: (1-Acetylpyrrolidin-2-yl)boronic acid

Database IDs

• CAS Number: 116150-20-0
• PubChem SID: 180676353
• PubChem CID: 45086095

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.088000044
• LogD (pH = 7.4): -0.088
• Log P: -0.088
• Molar Refractivity: 35.4882 cm^3
• Polarizability: 15.53418 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%