{1-[(tert-butoxy)carbonyl]pyrrolidin-2-yl}boronic acid

• ChemBase ID: 68578
• Molecular Formular: C9H18BNO4
• Molecular Mass: 215.05452
• Monoisotopic Mass: 215.13288846
• SMILES: N1(C(CCC1)B(O)O)C(=O)OC(C)(C)C
• Canonical SMILES: OB(C1CCCN1C(=O)OC(C)(C)C)O
• InChI: InChI=1S/C9H18BNO4/c1-9(2,3)15-8(12)11-6-4-5-7(11)10(13)14/h7,13-14H,4-6H2,1-3H3
• InChIKey: UIIUYLRUCQCTST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[(tert-butoxy)carbonyl]pyrrolidin-2-yl}boronic acid
• IUPAC Traditional name: 1-(tert-butoxycarbonyl)pyrrolidin-2-ylboronic acid
• Synonyms: 1-N-Boc-pyrrolidin-2-ylboronic acid

Database IDs

• CAS Number: 149682-75-7
• MDL Number: MFCD02183523
• PubChem SID: 162034309
• PubChem CID: 2762525

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3707867
• LogD (pH = 7.4): 1.3468938
• Log P: 1.3711
• Molar Refractivity: 50.9174 cm^3
• Polarizability: 21.754786 Å^3
• Polar Surface Area: 70.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 8.639192

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%