butyl (3R)-3-[3-(2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl)-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate

C24H34BNO5 — CID 161180233

About butyl (3R)-3-[3-(2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl)-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate

butyl (3R)-3-[3-(2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl)-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate (PubChem CID 161180233) has the molecular formula C24H34BNO5 and a molecular weight of 427.35 g/mol. Its IUPAC name is butyl (3R)-3-[3-(2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl)-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate.

Molecular Properties

• Compound Name: butyl (3R)-3-[3-(2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl)-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
• PubChem CID: 161180233
• Molecular Formula: C24H34BNO5
• Molecular Weight: 427.35 g/mol
• Exact Mass: 427.25
• IUPAC Name: butyl (3R)-3-[3-(2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl)-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
• SMILES: CCCCOC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)CC1CCC3CNCC3C1)C2
• InChI: InChI=1S/C24H34BNO5/c1-2-3-9-30-24(28)22-6-4-5-17-12-20(25(29)31-23(17)22)13-21(27)11-16-7-8-18-14-26-15-19(18)10-16/h4-6,16,18-20,26,29H,2-3,7-15H2,1H3/t16?,18?,19?,20-/m1/s1
• InChIKey: CHWQSHRJDOXCIM-WYDVDPGPSA-N
• XLogP: 3.41
• TPSA: 84.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.35
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butyl (3R)-3-[3-(2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl)-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?

The IUPAC name of butyl (3R)-3-[3-(2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl)-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate (CID 161180233) is butyl (3R)-3-[3-(2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl)-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate.

What is the SMILES notation for butyl (3R)-3-[3-(2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl)-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?

The canonical SMILES for butyl (3R)-3-[3-(2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl)-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate is CCCCOC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)CC1CCC3CNCC3C1)C2.

What is the InChIKey of butyl (3R)-3-[3-(2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl)-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?

The InChIKey is CHWQSHRJDOXCIM-WYDVDPGPSA-N. The full InChI is InChI=1S/C24H34BNO5/c1-2-3-9-30-24(28)22-6-4-5-17-12-20(25(29)31-23(17)22)13-21(27)11-16-7-8-18-14-26-15-19(18)10-16/h4-6,16,18-20,26,29H,2-3,7-15H2,1H3/t16?,18?,19?,20-/m1/s1.

What are the key properties of butyl (3R)-3-[3-(2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl)-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?

butyl (3R)-3-[3-(2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl)-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate has a molecular weight of 427.35 g/mol, XLogP of 3.41, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for butyl (3R)-3-[3-(2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl)-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate is sourced from PubChem (CID 161180233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).