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

• ChemBase ID: 44915
• Molecular Formular: C21H33BN2O5
• Molecular Mass: 404.30812
• Monoisotopic Mass: 404.24825257
• SMILES: c1cnc(c(c1)B1OC(C(O1)(C)C)(C)C)OCC1CN(CC1)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CCC(C1)COc1ncccc1B1OC(C(O1)(C)C)(C)C)OC(C)(C)C
• InChI: InChI=1S/C21H33BN2O5/c1-19(2,3)27-18(25)24-12-10-15(13-24)14-26-17-16(9-8-11-23-17)22-28-20(4,5)21(6,7)29-22/h8-9,11,15H,10,12-14H2,1-7H3
• InChIKey: YDXOOIAHGJQCCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12922755
• PubChem SID: 162049678
• PubChem CID: 46737875

CALCULATED PROPERTIES

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.8451028
• LogD (pH = 7.4): 3.8451989
• Log P: 3.8452
• Molar Refractivity: 105.6026 cm^3
• Polarizability: 43.387848 Å^3
• Polar Surface Area: 70.12 Å^2

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C21H33BN2O5

DETAILS

Sigma Aldrich - ADE000689

Other Notes
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