(3R)-3-[2-(5-fluoro-3-pyridinyl)-2-oxoethyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C16H13BFNO5 — CID 160570091

IUPAC(3R)-3-[2-(5-fluoro-3-pyridinyl)-2-oxoethyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESO=C(C[C@H]1Cc2cccc(C(=O)O)c2OB1O)c1cncc(F)c1
InChIInChI=1S/C16H13BFNO5/c18-12-5-10(7-19-8-12)14(20)6-11-4-9-2-1-3-13(16(21)22)15(9)24-17(11)23/h1-3,5,7-8,11,23H,4,6H2,(H,21,22)/t11-/m1/s1
InChIKeyRAKXKZLFDPQGKW-LLVKDONJSA-N
MW329.09 g/mol
LogP1.98
Rot. Bonds4

About (3R)-3-[2-(5-fluoro-3-pyridinyl)-2-oxoethyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

(3R)-3-[2-(5-fluoro-3-pyridinyl)-2-oxoethyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 160570091) has the molecular formula C16H13BFNO5 and a molecular weight of 329.09 g/mol. Its IUPAC name is (3R)-3-[2-(5-fluoro-3-pyridinyl)-2-oxoethyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[2-(5-fluoro-3-pyridinyl)-2-oxoethyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID160570091
Molecular FormulaC16H13BFNO5
Molecular Weight329.09 g/mol
Exact Mass329.09
IUPAC Name(3R)-3-[2-(5-fluoro-3-pyridinyl)-2-oxoethyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESO=C(C[C@H]1Cc2cccc(C(=O)O)c2OB1O)c1cncc(F)c1
InChIInChI=1S/C16H13BFNO5/c18-12-5-10(7-19-8-12)14(20)6-11-4-9-2-1-3-13(16(21)22)15(9)24-17(11)23/h1-3,5,7-8,11,23H,4,6H2,(H,21,22)/t11-/m1/s1
InChIKeyRAKXKZLFDPQGKW-LLVKDONJSA-N
XLogP1.98
TPSA96.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.09
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 (3R)-3-[2-(5-fluoro-3-pyridinyl)-2-oxoethyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of (3R)-3-[2-(5-fluoro-3-pyridinyl)-2-oxoethyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 160570091) is (3R)-3-[2-(5-fluoro-3-pyridinyl)-2-oxoethyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.
What is the SMILES notation for (3R)-3-[2-(5-fluoro-3-pyridinyl)-2-oxoethyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for (3R)-3-[2-(5-fluoro-3-pyridinyl)-2-oxoethyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is O=C(C[C@H]1Cc2cccc(C(=O)O)c2OB1O)c1cncc(F)c1.
What is the InChIKey of (3R)-3-[2-(5-fluoro-3-pyridinyl)-2-oxoethyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is RAKXKZLFDPQGKW-LLVKDONJSA-N. The full InChI is InChI=1S/C16H13BFNO5/c18-12-5-10(7-19-8-12)14(20)6-11-4-9-2-1-3-13(16(21)22)15(9)24-17(11)23/h1-3,5,7-8,11,23H,4,6H2,(H,21,22)/t11-/m1/s1.
What are the key properties of (3R)-3-[2-(5-fluoro-3-pyridinyl)-2-oxoethyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
(3R)-3-[2-(5-fluoro-3-pyridinyl)-2-oxoethyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 329.09 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[2-(5-fluoro-3-pyridinyl)-2-oxoethyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 160570091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).