tert-butyl N-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]carbamate

• ChemBase ID: 289845
• Molecular Formular: C17H30BNO4
• Molecular Mass: 323.2354
• Monoisotopic Mass: 323.22678885
• SMILES: O=C(OC(C)(C)C)NC1CC=C(B2OC(C)(C)C(C)(C)O2)CC1
• Canonical SMILES: O=C(OC(C)(C)C)NC1CCC(=CC1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C17H30BNO4/c1-15(2,3)21-14(20)19-13-10-8-12(9-11-13)18-22-16(4,5)17(6,7)23-18/h8,13H,9-11H2,1-7H3,(H,19,20)
• InChIKey: BQDDQHLYCAQNMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]carbamate
• Synonyms: tert-Butyl (4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl)carbamate; TERT-BUTYL 4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)CYCLOHEX-3-ENYLCARBAMATE

Database IDs

• CAS Number: 1251732-64-5
• MDL Number: MFCD12032216
• PubChem SID: 180675376
• PubChem CID: 66570714

CALCULATED PROPERTIES

• Acid pKa: 14.945723
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.101
• LogD (pH = 7.4): 3.101
• Log P: 3.101
• Molar Refractivity: 86.4891 cm^3
• Polarizability: 35.613903 Å^3
• Polar Surface Area: 56.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%