(3R)-3-[3-[4-[4-(dimethylamino)-3-oxobutyl]cyclohexyl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C24H34BNO6 — CID 146870115

About (3R)-3-[3-[4-[4-(dimethylamino)-3-oxobutyl]cyclohexyl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

(3R)-3-[3-[4-[4-(dimethylamino)-3-oxobutyl]cyclohexyl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 146870115) has the molecular formula C24H34BNO6 and a molecular weight of 443.35 g/mol. Its IUPAC name is (3R)-3-[3-[4-[4-(dimethylamino)-3-oxobutyl]cyclohexyl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-3-[3-[4-[4-(dimethylamino)-3-oxobutyl]cyclohexyl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• PubChem CID: 146870115
• Molecular Formula: C24H34BNO6
• Molecular Weight: 443.35 g/mol
• Exact Mass: 443.25
• IUPAC Name: (3R)-3-[3-[4-[4-(dimethylamino)-3-oxobutyl]cyclohexyl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• SMILES: CN(C)CC(=O)CCC1CCC(CC(=O)C[C@H]2Cc3cccc(C(=O)O)c3OB2O)CC1
• InChI: InChI=1S/C24H34BNO6/c1-26(2)15-20(27)11-10-16-6-8-17(9-7-16)12-21(28)14-19-13-18-4-3-5-22(24(29)30)23(18)32-25(19)31/h3-5,16-17,19,31H,6-15H2,1-2H3,(H,29,30)/t16?,17?,19-/m1/s1
• InChIKey: SNWACYDTESNQOW-FAFZWHIHSA-N
• XLogP: 3.24
• TPSA: 104.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.35
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-[4-[4-(dimethylamino)-3-oxobutyl]cyclohexyl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The IUPAC name of (3R)-3-[3-[4-[4-(dimethylamino)-3-oxobutyl]cyclohexyl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 146870115) is (3R)-3-[3-[4-[4-(dimethylamino)-3-oxobutyl]cyclohexyl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

What is the SMILES notation for (3R)-3-[3-[4-[4-(dimethylamino)-3-oxobutyl]cyclohexyl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The canonical SMILES for (3R)-3-[3-[4-[4-(dimethylamino)-3-oxobutyl]cyclohexyl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is CN(C)CC(=O)CCC1CCC(CC(=O)C[C@H]2Cc3cccc(C(=O)O)c3OB2O)CC1.

What is the InChIKey of (3R)-3-[3-[4-[4-(dimethylamino)-3-oxobutyl]cyclohexyl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The InChIKey is SNWACYDTESNQOW-FAFZWHIHSA-N. The full InChI is InChI=1S/C24H34BNO6/c1-26(2)15-20(27)11-10-16-6-8-17(9-7-16)12-21(28)14-19-13-18-4-3-5-22(24(29)30)23(18)32-25(19)31/h3-5,16-17,19,31H,6-15H2,1-2H3,(H,29,30)/t16?,17?,19-/m1/s1.

What are the key properties of (3R)-3-[3-[4-[4-(dimethylamino)-3-oxobutyl]cyclohexyl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

(3R)-3-[3-[4-[4-(dimethylamino)-3-oxobutyl]cyclohexyl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 443.35 g/mol, XLogP of 3.24, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[3-[4-[4-(dimethylamino)-3-oxobutyl]cyclohexyl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 146870115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).