3-(Isobutylcarbamoyl)benzeneboronic acid

• CAS: 723282-09-5
• Catalog Number: ACM723282095
• Category: Boronic Acids
• Molecular Weight: 221.06
• Molecular Formula: C₁₁H₁₆NO₃B
• Synonyms: 723282-09-5, 3-(ISOBUTYLAMINOCARBONYL)PHENYLBORONIC ACID, [3-(2-methylpropylcarbamoyl)phenyl]boronic Acid, AG-G-84623, 3-(Isobutylcarbamoyl)benzeneboronic acid, (3-(Isobutylcarbamoyl)phenyl)boronic acid, [3-(Isobutylaminocarbonyl)phenyl]boronic acid, PubChem6379, ACMC-209omn, AC1MYZ6Z, SureCN1490490, CTK5D5923, MolPort-001-768-226, 3-BORONO-N-ISOBUTYLBENZAMIDE, ANW-36189, OR3982, AKOS015837549, AB20412, AK-61923, KB-27603
• IUPAC Name: [3-(2-methylpropylcarbamoyl)phenyl]boronic acid
• Canonical SMILES: B(C1=CC(=CC=C1)C(=O)NCC(C)C)(O)O
• InChI Key: VRCFUCPIPJUGKG-UHFFFAOYSA-N
• Melting Point: 224-230ºC
• Density: 1.13g/cm³
• Exact Mass: 221.12200
• Hazard Statements: Xi: Irritant
• H-Bond Acceptor: 3
• H-Bond Donor: 3

Custom Q&A

What is the molecular formula of the compound?

The molecular formula is C11H16BNO3.

What is the molecular weight of the compound?

The molecular weight is 221.06 g/mol.

What is the IUPAC name of the compound?

The IUPAC name is [3-(2-methylpropylcarbamoyl)phenyl]boronic acid.

What is the InChI code of the compound?

The InChI code is InChI=1S/C11H16BNO3/c1-8(2)7-13-11(14)9-4-3-5-10(6-9)12(15)16/h3-6,8,15-16H,7H2,1-2H3,(H,13,14).

What is the InChIKey code of the compound?

The InChIKey code is VRCFUCPIPJUGKG-UHFFFAOYSA-N.

What is the canonical SMILES representation of the compound?

The canonical SMILES representation is B(C1=CC(=CC=C1)C(=O)NCC(C)C)(O)O.

How many hydrogen bond donor counts does the compound have?

The compound has 3 hydrogen bond donor counts.

How many hydrogen bond acceptor counts does the compound have?

The compound has 3 hydrogen bond acceptor counts.

How many rotatable bond counts does the compound have?

The compound has 4 rotatable bond counts.

What is the topological polar surface area of the compound?

The topological polar surface area is 69.6Ų.