3-(N-boc-aminomethyl)phenylboronic acid pinacol ester

• CAS: 832114-05-3
• Catalog Number: ACM832114053
• Category: Boronic Esters
• Molecular Weight: 251.09
• Molecular Formula: C₁₂H₁₈BNO₄
• Synonyms: BM276, 3-(N-Boc-aminomethyl)phenylboronic acid, 832114-05-3
• IUPAC Name: tert-butyl N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
• Canonical SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC=C2)CNC(=O)OC(C)(C)C
• InChI Key: ANBFXKONRFZJAO-UHFFFAOYSA-N
• Boiling Point: 460.4ºC at 760 mmHg
• Melting Point: 102-104ºC
• Flash Point: 232.2ºC
• Density: 1.06g/cm³
• Exact Mass: 333.21100
• H-Bond Acceptor: 4
• H-Bond Donor: 1

Custom Q&A

What is the molecular formula of the compound?

The molecular formula of the compound is C18H28BNO4.

What are the synonyms for the compound?

The synonyms for the compound are 832114-05-3, tert-Butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzylcarbamate, 3-(n-boc-aminomethyl)phenylboronic acid pinacol ester, and Tert-butyl N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate.

What is the molecular weight of the compound?

The molecular weight of the compound is 333.2 g/mol.

What is the IUPAC name of the compound?

The IUPAC name of the compound is tert-butyl N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate.

What is the InChI (International Chemical Identifier) of the compound?

The InChI of the compound is InChI=1S/C18H28BNO4/c1-16(2,3)22-15(21)20-12-13-9-8-10-14(11-13)19-23-17(4,5)18(6,7)24-19/h8-11H,12H2,1-7H3,(H,20,21).

What is the InChIKey of the compound?

The InChIKey of the compound is ANBFXKONRFZJAO-UHFFFAOYSA-N.

What is the canonical SMILES (Simplified Molecular Input Line Entry System) of the compound?

The canonical SMILES of the compound is B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC=C2)CNC(=O)OC(C)(C)C.

What is the CAS (Chemical Abstracts Service) number of the compound?

The CAS number of the compound is 832114-05-3.

How many hydrogen bond donor and acceptor counts are there in the compound?

The compound has 1 hydrogen bond donor count and 4 hydrogen bond acceptor counts.

How many rotatable bonds are there in the compound?

The compound has 5 rotatable bonds.