(3R)-6,7-difluoro-2-hydroxy-3-(2-oxobutyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C13H13BF2O5 — CID 158834609

IUPAC(3R)-6,7-difluoro-2-hydroxy-3-(2-oxobutyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESCCC(=O)C[C@H]1Cc2cc(F)c(F)c(C(=O)O)c2OB1O
InChIInChI=1S/C13H13BF2O5/c1-2-8(17)5-7-3-6-4-9(15)11(16)10(13(18)19)12(6)21-14(7)20/h4,7,20H,2-3,5H2,1H3,(H,18,19)/t7-/m1/s1
InChIKeyIXLYUPSRTDHRHQ-SSDOTTSWSA-N
MW298.05 g/mol
LogP1.82
Rot. Bonds4

About (3R)-6,7-difluoro-2-hydroxy-3-(2-oxobutyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

(3R)-6,7-difluoro-2-hydroxy-3-(2-oxobutyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 158834609) has the molecular formula C13H13BF2O5 and a molecular weight of 298.05 g/mol. Its IUPAC name is (3R)-6,7-difluoro-2-hydroxy-3-(2-oxobutyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name(3R)-6,7-difluoro-2-hydroxy-3-(2-oxobutyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID158834609
Molecular FormulaC13H13BF2O5
Molecular Weight298.05 g/mol
Exact Mass298.08
IUPAC Name(3R)-6,7-difluoro-2-hydroxy-3-(2-oxobutyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESCCC(=O)C[C@H]1Cc2cc(F)c(F)c(C(=O)O)c2OB1O
InChIInChI=1S/C13H13BF2O5/c1-2-8(17)5-7-3-6-4-9(15)11(16)10(13(18)19)12(6)21-14(7)20/h4,7,20H,2-3,5H2,1H3,(H,18,19)/t7-/m1/s1
InChIKeyIXLYUPSRTDHRHQ-SSDOTTSWSA-N
XLogP1.82
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.05
LogP ≤ 51.82
H-Bond Donors ≤ 52
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 (3R)-6,7-difluoro-2-hydroxy-3-(2-oxobutyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of (3R)-6,7-difluoro-2-hydroxy-3-(2-oxobutyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 158834609) is (3R)-6,7-difluoro-2-hydroxy-3-(2-oxobutyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.
What is the SMILES notation for (3R)-6,7-difluoro-2-hydroxy-3-(2-oxobutyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for (3R)-6,7-difluoro-2-hydroxy-3-(2-oxobutyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is CCC(=O)C[C@H]1Cc2cc(F)c(F)c(C(=O)O)c2OB1O.
What is the InChIKey of (3R)-6,7-difluoro-2-hydroxy-3-(2-oxobutyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is IXLYUPSRTDHRHQ-SSDOTTSWSA-N. The full InChI is InChI=1S/C13H13BF2O5/c1-2-8(17)5-7-3-6-4-9(15)11(16)10(13(18)19)12(6)21-14(7)20/h4,7,20H,2-3,5H2,1H3,(H,18,19)/t7-/m1/s1.
What are the key properties of (3R)-6,7-difluoro-2-hydroxy-3-(2-oxobutyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
(3R)-6,7-difluoro-2-hydroxy-3-(2-oxobutyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 298.05 g/mol, XLogP of 1.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-6,7-difluoro-2-hydroxy-3-(2-oxobutyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 158834609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).