tert-butyl 3-({[6-chloro-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-yl]oxy}methyl)pyrrolidine-1-carboxylate

• ChemBase ID: 44930
• Molecular Formular: C21H32BClN2O5
• Molecular Mass: 438.75318
• Monoisotopic Mass: 438.20928021
• SMILES: c1(cnc(c(c1)B1OC(C(O1)(C)C)(C)C)Cl)OCC1CCN(C1)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC(C1)COc1cnc(c(c1)B1OC(C(O1)(C)C)(C)C)Cl)OC(C)(C)C
• InChI: InChI=1S/C21H32BClN2O5/c1-19(2,3)28-18(26)25-9-8-14(12-25)13-27-15-10-16(17(23)24-11-15)22-29-20(4,5)21(6,7)30-22/h10-11,14H,8-9,12-13H2,1-7H3
• InChIKey: AMZFPYJLHWLHGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-({[6-chloro-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-yl]oxy}methyl)pyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-({[6-chloro-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-yl]oxy}methyl)pyrrolidine-1-carboxylate
• Synonyms: tert-Butyl 3-((6-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-yloxy)methyl)pyrrolidine-1-carboxylate; t-Butyl 3-((6-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-yloxy)methyl)pyrrol; tert-Butyl 3-((6-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-yloxy)methyl)pyrrolidine-1-carboxylate

Database IDs

• CAS Number: 1262133-83-4
• MDL Number: MFCD12922768
• PubChem SID: 162049693
• PubChem CID: 46737889

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.0352993
• LogD (pH = 7.4): 4.0353
• Log P: 4.0353
• Molar Refractivity: 111.1552 cm^3
• Polarizability: 45.34916 Å^3
• Polar Surface Area: 70.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C21H32BClN2O5

DETAILS

Sigma Aldrich - ADE000707

Other Notes
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