(2S)-2-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidine hydrochloride

• ChemBase ID: 71345
• Molecular Formular: C14H25BClNO2
• Molecular Mass: 285.6178
• Monoisotopic Mass: 285.16668713
• SMILES: [C@]12(OB(O[C@H]2C[C@H]2C([C@@H]1C2)(C)C)[C@@H]1NCCC1)C.Cl
• Canonical SMILES: C[C@]12OB(O[C@H]1C[C@@H]1C[C@H]2C1(C)C)[C@H]1CCCN1.Cl
• InChI: InChI=1S/C14H24BNO2.ClH/c1-13(2)9-7-10(13)14(3)11(8-9)17-15(18-14)12-5-4-6-16-12;/h9-12,16H,4-8H2,1-3H3;1H/t9-,10-,11+,12-,14-;/m1./s1
• InChIKey: OVVMNBVQOPZMPY-NTEAFONJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 149716-73-4
• MDL Number: MFCD11558912
• PubChem SID: 162036935
• PubChem CID: 49853524

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.12561804
• LogD (pH = 7.4): 0.56126344
• Log P: 3.4595
• Molar Refractivity: 65.2802 cm^3
• Polarizability: 28.495853 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT