3-(pyrrolidine-1-carbonyl)-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

• ChemBase ID: 290751
• Molecular Formular: C16H23BN2O3
• Molecular Mass: 302.17642
• Monoisotopic Mass: 302.18017301
• SMILES: O=C(N1CCCC1)c1cc(B2OC(C)(C)C(C)(C)O2)cnc1
• Canonical SMILES: O=C(c1cncc(c1)B1OC(C(O1)(C)C)(C)C)N1CCCC1
• InChI: InChI=1S/C16H23BN2O3/c1-15(2)16(3,4)22-17(21-15)13-9-12(10-18-11-13)14(20)19-7-5-6-8-19/h9-11H,5-8H2,1-4H3
• InChIKey: DVGPHVSHYIYXFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyrrolidine-1-carbonyl)-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• IUPAC Traditional name: 3-(pyrrolidine-1-carbonyl)-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• Synonyms: Pyrrolidin-1-yl(5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-3-yl)methanone

Database IDs

• CAS Number: 1218790-21-6
• PubChem SID: 180676282
• PubChem CID: 53217185

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0579104
• LogD (pH = 7.4): 2.0581963
• Log P: 2.0582
• Molar Refractivity: 79.969 cm^3
• Polarizability: 32.578167 Å^3
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%