[(2R)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidin-2-yl]boronic acid

• ChemBase ID: 5126
• Molecular Formular: C9H17BN2O3
• Molecular Mass: 212.05388
• Monoisotopic Mass: 212.13322281
• SMILES: N1[C@H](C(=O)N2CCC[C@H]2B(O)O)CCC1
• Canonical SMILES: OB([C@@H]1CCCN1C(=O)[C@@H]1CCCN1)O
• InChI: InChI=1S/C9H17BN2O3/c13-9(7-3-1-5-11-7)12-6-2-4-8(12)10(14)15/h7-8,11,14-15H,1-6H2/t7-,8-/m0/s1
• InChIKey: XSBZZZGVAIXJLD-YUMQZZPRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2R)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidin-2-yl]boronic acid
• IUPAC Traditional name: (2R)-1-[(2S)-pyrrolidine-2-carbonyl]pyrrolidin-2-ylboronic acid
• Synonyms: (2R)-N-[(2R)-2-(DIHYDROXYBORYL)-1-L-PROLYLPYRROLIDIN-2-YL]-N-[(5R)-5-(DIHYDROXYBORYL)-1-L-PROLYLPYRROLIDIN-2-YL]-L-PROLINAMIDE

Database IDs

• PubChem SID: 99443953; 160968556
• PubChem CID: 10198228

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.5920534
• LogD (pH = 7.4): -2.4544532
• Log P: -0.0622
• Molar Refractivity: 50.9088 cm^3
• Polarizability: 21.839567 Å^3
• Polar Surface Area: 72.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.52
• LOG S: -0.85
• Solubility (Water): 3.02e+01 g/l

DETAILS

DrugBank - DB07482

Drug information: experimental