tert-butyl 4-(tetramethyl-1,3,2-dioxaborolan-2-yl)piperidine-1-carboxylate

• ChemBase ID: 87388
• Molecular Formular: C16H30BNO4
• Molecular Mass: 311.2247
• Monoisotopic Mass: 311.22678885
• SMILES: N1(C(=O)OC(C)(C)C)CCC(B2OC(C)(C)C(O2)(C)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)B1OC(C(O1)(C)C)(C)C)OC(C)(C)C
• InChI: InChI=1S/C16H30BNO4/c1-14(2,3)20-13(19)18-10-8-12(9-11-18)17-21-15(4,5)16(6,7)22-17/h12H,8-11H2,1-7H3
• InChIKey: IBLQMWKHENBVJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(tetramethyl-1,3,2-dioxaborolan-2-yl)piperidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(tetramethyl-1,3,2-dioxaborolan-2-yl)piperidine-1-carboxylate
• Synonyms: 1-(tert-Butoxycarbonyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperidine; tert-Butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperidine-1-carboxylate; Piperidine-4-boronic acid, pinacol ester, N-BOC protected 97%; tert-Butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-piperidine-1-carboxylate; N-Boc-piperidine-4-boronic acid pinacol ester; tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperidine-1-carboxylate; 4-(4,4,5,5-四甲基-1,3,2-二氧杂环硼戊烷-2-基)-哌啶-1-羧酸叔丁酯; 1-N-叔丁氧羰基哌啶-4-硼酸频哪醇酯

Database IDs

• CAS Number: 1048970-17-7
• MDL Number: MFCD09997792
• PubChem SID: 162074491
• PubChem CID: 43811073

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2819
• LogD (pH = 7.4): 3.2819
• Log P: 3.2819
• Molar Refractivity: 80.9492 cm^3
• Polarizability: 34.01851 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56-65°C; 60-65 °C

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Storage Temperature: 2-8°C

Product Information

• Purity: 95+%; 97%
• Empirical Formula (Hill Notation): C16H30BNO4

DETAILS

Sigma Aldrich - 715387

Packaging
1 g in glass bottle
250 mg in glass bottle