(2S)-2-[(1R,2R,6S,8R)-2,9,9-trimethyl-5-oxa-4-boratricyclo[6.1.1.0?,?]decan-4-yl]pyrrolidine hydrochloride

• ChemBase ID: 112937
• Molecular Formular: C15H27BClNO
• Molecular Mass: 283.64498
• Monoisotopic Mass: 283.18742257
• SMILES: [C@]12([C@@H]3C([C@@H](C3)C[C@@H]1OB(C2)[C@@H]1NCCC1)(C)C)C.Cl
• Canonical SMILES: C[C@]12CB(O[C@H]1C[C@@H]1C[C@H]2C1(C)C)[C@H]1CCCN1.Cl
• InChI: InChI=1S/C15H26BNO.ClH/c1-14(2)10-7-11(14)15(3)9-16(18-12(15)8-10)13-5-4-6-17-13;/h10-13,17H,4-9H2,1-3H3;1H/t10-,11-,12+,13-,15-;/m1./s1
• InChIKey: CPNHEQSLWVOPEB-PYRZAVJBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(1R,2R,6S,8R)-2,9,9-trimethyl-5-oxa-4-boratricyclo[6.1.1.0?,?]decan-4-yl]pyrrolidine hydrochloride
• IUPAC Traditional name: (2S)-2-[(1R,2R,6S,8R)-2,9,9-trimethyl-5-oxa-4-boratricyclo[6.1.1.0?,?]decan-4-yl]pyrrolidine hydrochloride
• Synonyms: (2S)-2-Pyrrolidineboronic acid (1S,2S,3R,5S)-(+)-2,3-pinanediol ester hydrochloride

Database IDs

• CAS Number: 149716-72-3
• MDL Number: MFCD11558912
• PubChem SID: 162098276
• PubChem CID: 66545102

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.0775103
• LogD (pH = 7.4): 0.19860661
• Log P: 3.6828
• Molar Refractivity: 68.7073 cm^3
• Polarizability: 29.664774 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true