tert-butyl N-({[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoyl}methyl)carbamate

• ChemBase ID: 143275
• Molecular Formular: C19H29BN2O5
• Molecular Mass: 376.25496
• Monoisotopic Mass: 376.21695244
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1cccc(c1)NC(=O)CNC(=O)OC(C)(C)C
• Canonical SMILES: O=C(Nc1cccc(c1)B1OC(C(O1)(C)C)(C)C)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C19H29BN2O5/c1-17(2,3)25-16(24)21-12-15(23)22-14-10-8-9-13(11-14)20-26-18(4,5)19(6,7)27-20/h8-11H,12H2,1-7H3,(H,21,24)(H,22,23)
• InChIKey: IYTPRTWBNLJZLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-({[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoyl}methyl)carbamate
• IUPAC Traditional name: tert-butyl N-({[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoyl}methyl)carbamate
• Synonyms: ([3-(4,4,5,5-Tetramethyl-[1,3,2]dioxaborolan-2-yl)-phenylcarbamoyl]-methyl)carbamic acid tert-butyl ester; 3-[2-(tert-Butoxycarbonylamino)acetamido]phenylboronic acid pinacol ester; tert-Butyl([3-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-phenylcarbamoyl]methylcarbamate); 3-[(2-Boc-amino)acetamido]phenylboronic acid pinacol ester; [3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenylcarbamoylmethyl]carbamic acid tert-butyl ester; 3-[2-(Boc-amino)acetamido]benzeneboronic acid pinacol ester; ([3-(4,4,5,5-四甲基-[1,3,2]二氧杂戊硼烷-2-基)-苯基氨基甲酰基]-甲基)-氨基甲酸叔丁酯; 3-[2-(叔丁氧羰基氨基)乙酰氨基]苯硼酸频哪醇酯; 叔丁基([3-(4,4,5,5-四甲基-[1,3,2]二氧杂戊硼烷-2-二基)-苯基氨基甲酰基]甲基氨基甲酸酯); 3-[(2-Boc-氨基)乙酰氨基]苯硼酸频哪醇酯; 3-[2-(Boc-氨基)乙酰胺]苯硼酸频哪醇酯

Database IDs

• MDL Number: MFCD16294500
• PubChem SID: 162237496
• PubChem CID: 57415693

CALCULATED PROPERTIES

• Acid pKa: 12.750925
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.6085
• LogD (pH = 7.4): 3.608498
• Log P: 3.6085
• Molar Refractivity: 98.8088 cm^3
• Polarizability: 40.004566 Å^3
• Polar Surface Area: 85.89 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155-160 °C

Safety Information

• German water hazard class: nwg
• TSCA Listed: 否

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C19H29BN2O5

DETAILS

Sigma Aldrich - 718610

Packaging
1 g in glass bottle