(3R)-2-hydroxy-3-[2-oxo-2-[2-(pyridin-3-ylmethyl)-1,3-dihydroisoindol-5-yl]ethyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C25H23BN2O5 — CID 147879635

About (3R)-2-hydroxy-3-[2-oxo-2-[2-(pyridin-3-ylmethyl)-1,3-dihydroisoindol-5-yl]ethyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

(3R)-2-hydroxy-3-[2-oxo-2-[2-(pyridin-3-ylmethyl)-1,3-dihydroisoindol-5-yl]ethyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 147879635) has the molecular formula C25H23BN2O5 and a molecular weight of 442.28 g/mol. Its IUPAC name is (3R)-2-hydroxy-3-[2-oxo-2-[2-(pyridin-3-ylmethyl)-1,3-dihydroisoindol-5-yl]ethyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-2-hydroxy-3-[2-oxo-2-[2-(pyridin-3-ylmethyl)-1,3-dihydroisoindol-5-yl]ethyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• PubChem CID: 147879635
• Molecular Formula: C25H23BN2O5
• Molecular Weight: 442.28 g/mol
• Exact Mass: 442.17
• IUPAC Name: (3R)-2-hydroxy-3-[2-oxo-2-[2-(pyridin-3-ylmethyl)-1,3-dihydroisoindol-5-yl]ethyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• SMILES: O=C(C[C@H]1Cc2cccc(C(=O)O)c2OB1O)c1ccc2c(c1)CN(Cc1cccnc1)C2
• InChI: InChI=1S/C25H23BN2O5/c29-23(11-21-10-18-4-1-5-22(25(30)31)24(18)33-26(21)32)17-6-7-19-14-28(15-20(19)9-17)13-16-3-2-8-27-12-16/h1-9,12,21,32H,10-11,13-15H2,(H,30,31)/t21-/m1/s1
• InChIKey: IAEQZYGBELIFQW-OAQYLSRUSA-N
• XLogP: 3.35
• TPSA: 99.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.28
LogP ≤ 5	3.35
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)-2-hydroxy-3-[2-oxo-2-[2-(pyridin-3-ylmethyl)-1,3-dihydroisoindol-5-yl]ethyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The IUPAC name of (3R)-2-hydroxy-3-[2-oxo-2-[2-(pyridin-3-ylmethyl)-1,3-dihydroisoindol-5-yl]ethyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 147879635) is (3R)-2-hydroxy-3-[2-oxo-2-[2-(pyridin-3-ylmethyl)-1,3-dihydroisoindol-5-yl]ethyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

What is the SMILES notation for (3R)-2-hydroxy-3-[2-oxo-2-[2-(pyridin-3-ylmethyl)-1,3-dihydroisoindol-5-yl]ethyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The canonical SMILES for (3R)-2-hydroxy-3-[2-oxo-2-[2-(pyridin-3-ylmethyl)-1,3-dihydroisoindol-5-yl]ethyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is O=C(C[C@H]1Cc2cccc(C(=O)O)c2OB1O)c1ccc2c(c1)CN(Cc1cccnc1)C2.

What is the InChIKey of (3R)-2-hydroxy-3-[2-oxo-2-[2-(pyridin-3-ylmethyl)-1,3-dihydroisoindol-5-yl]ethyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The InChIKey is IAEQZYGBELIFQW-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H23BN2O5/c29-23(11-21-10-18-4-1-5-22(25(30)31)24(18)33-26(21)32)17-6-7-19-14-28(15-20(19)9-17)13-16-3-2-8-27-12-16/h1-9,12,21,32H,10-11,13-15H2,(H,30,31)/t21-/m1/s1.

What are the key properties of (3R)-2-hydroxy-3-[2-oxo-2-[2-(pyridin-3-ylmethyl)-1,3-dihydroisoindol-5-yl]ethyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

(3R)-2-hydroxy-3-[2-oxo-2-[2-(pyridin-3-ylmethyl)-1,3-dihydroisoindol-5-yl]ethyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 442.28 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-2-hydroxy-3-[2-oxo-2-[2-(pyridin-3-ylmethyl)-1,3-dihydroisoindol-5-yl]ethyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 147879635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).