(3R)-3-[[2-(2,6-difluoro-4-hydroxyphenyl)-2-[(2-oxoimidazolidine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C21H19BF2N4O8 — CID 156746691

About (3R)-3-[[2-(2,6-difluoro-4-hydroxyphenyl)-2-[(2-oxoimidazolidine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

(3R)-3-[[2-(2,6-difluoro-4-hydroxyphenyl)-2-[(2-oxoimidazolidine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 156746691) has the molecular formula C21H19BF2N4O8 and a molecular weight of 504.21 g/mol. Its IUPAC name is (3R)-3-[[2-(2,6-difluoro-4-hydroxyphenyl)-2-[(2-oxoimidazolidine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-3-[[2-(2,6-difluoro-4-hydroxyphenyl)-2-[(2-oxoimidazolidine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• PubChem CID: 156746691
• Molecular Formula: C21H19BF2N4O8
• Molecular Weight: 504.21 g/mol
• Exact Mass: 504.13
• IUPAC Name: (3R)-3-[[2-(2,6-difluoro-4-hydroxyphenyl)-2-[(2-oxoimidazolidine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• SMILES: O=C(O)c1cccc2c1OB(O)[C@@H](NC(=O)C(NC(=O)N1CCNC1=O)c1c(F)cc(O)cc1F)C2
• InChI: InChI=1S/C21H19BF2N4O8/c23-12-7-10(29)8-13(24)15(12)16(27-21(34)28-5-4-25-20(28)33)18(30)26-14-6-9-2-1-3-11(19(31)32)17(9)36-22(14)35/h1-3,7-8,14,16,29,35H,4-6H2,(H,25,33)(H,26,30)(H,27,34)(H,31,32)/t14-,16?/m0/s1
• InChIKey: IRHROHUAOOPMDN-LBAUFKAWSA-N
• XLogP: 0.28
• TPSA: 177.53 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.21
LogP ≤ 5	0.28
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[2-(2,6-difluoro-4-hydroxyphenyl)-2-[(2-oxoimidazolidine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The IUPAC name of (3R)-3-[[2-(2,6-difluoro-4-hydroxyphenyl)-2-[(2-oxoimidazolidine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 156746691) is (3R)-3-[[2-(2,6-difluoro-4-hydroxyphenyl)-2-[(2-oxoimidazolidine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

What is the SMILES notation for (3R)-3-[[2-(2,6-difluoro-4-hydroxyphenyl)-2-[(2-oxoimidazolidine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The canonical SMILES for (3R)-3-[[2-(2,6-difluoro-4-hydroxyphenyl)-2-[(2-oxoimidazolidine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is O=C(O)c1cccc2c1OB(O)[C@@H](NC(=O)C(NC(=O)N1CCNC1=O)c1c(F)cc(O)cc1F)C2.

What is the InChIKey of (3R)-3-[[2-(2,6-difluoro-4-hydroxyphenyl)-2-[(2-oxoimidazolidine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The InChIKey is IRHROHUAOOPMDN-LBAUFKAWSA-N. The full InChI is InChI=1S/C21H19BF2N4O8/c23-12-7-10(29)8-13(24)15(12)16(27-21(34)28-5-4-25-20(28)33)18(30)26-14-6-9-2-1-3-11(19(31)32)17(9)36-22(14)35/h1-3,7-8,14,16,29,35H,4-6H2,(H,25,33)(H,26,30)(H,27,34)(H,31,32)/t14-,16?/m0/s1.

What are the key properties of (3R)-3-[[2-(2,6-difluoro-4-hydroxyphenyl)-2-[(2-oxoimidazolidine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

(3R)-3-[[2-(2,6-difluoro-4-hydroxyphenyl)-2-[(2-oxoimidazolidine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 504.21 g/mol, XLogP of 0.28, 5 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[[2-(2,6-difluoro-4-hydroxyphenyl)-2-[(2-oxoimidazolidine-1-carbonyl)amino]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 156746691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).