3-[(2,2-difluoro-2-phenylacetyl)amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C17H14BF2NO5 — CID 90271128

IUPAC3-[(2,2-difluoro-2-phenylacetyl)amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESO=C(O)c1cccc2c1OB(O)C(NC(=O)C(F)(F)c1ccccc1)C2
InChIInChI=1S/C17H14BF2NO5/c19-17(20,11-6-2-1-3-7-11)16(24)21-13-9-10-5-4-8-12(15(22)23)14(10)26-18(13)25/h1-8,13,25H,9H2,(H,21,24)(H,22,23)
InChIKeyYGFLXQZFVWZARE-UHFFFAOYSA-N
MW361.11 g/mol
LogP1.62
Rot. Bonds4

About 3-[(2,2-difluoro-2-phenylacetyl)amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

3-[(2,2-difluoro-2-phenylacetyl)amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 90271128) has the molecular formula C17H14BF2NO5 and a molecular weight of 361.11 g/mol. Its IUPAC name is 3-[(2,2-difluoro-2-phenylacetyl)amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name3-[(2,2-difluoro-2-phenylacetyl)amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID90271128
Molecular FormulaC17H14BF2NO5
Molecular Weight361.11 g/mol
Exact Mass361.09
IUPAC Name3-[(2,2-difluoro-2-phenylacetyl)amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESO=C(O)c1cccc2c1OB(O)C(NC(=O)C(F)(F)c1ccccc1)C2
InChIInChI=1S/C17H14BF2NO5/c19-17(20,11-6-2-1-3-7-11)16(24)21-13-9-10-5-4-8-12(15(22)23)14(10)26-18(13)25/h1-8,13,25H,9H2,(H,21,24)(H,22,23)
InChIKeyYGFLXQZFVWZARE-UHFFFAOYSA-N
XLogP1.62
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.11
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,2-difluoro-2-phenylacetyl)amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of 3-[(2,2-difluoro-2-phenylacetyl)amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 90271128) is 3-[(2,2-difluoro-2-phenylacetyl)amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.
What is the SMILES notation for 3-[(2,2-difluoro-2-phenylacetyl)amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for 3-[(2,2-difluoro-2-phenylacetyl)amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is O=C(O)c1cccc2c1OB(O)C(NC(=O)C(F)(F)c1ccccc1)C2.
What is the InChIKey of 3-[(2,2-difluoro-2-phenylacetyl)amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is YGFLXQZFVWZARE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BF2NO5/c19-17(20,11-6-2-1-3-7-11)16(24)21-13-9-10-5-4-8-12(15(22)23)14(10)26-18(13)25/h1-8,13,25H,9H2,(H,21,24)(H,22,23).
What are the key properties of 3-[(2,2-difluoro-2-phenylacetyl)amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
3-[(2,2-difluoro-2-phenylacetyl)amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 361.11 g/mol, XLogP of 1.62, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,2-difluoro-2-phenylacetyl)amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 90271128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).