(3R)-3-(5,5-difluoro-2-oxohexyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C15H17BF2O5 — CID 159171013

IUPAC(3R)-3-(5,5-difluoro-2-oxohexyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESCC(F)(F)CCC(=O)C[C@H]1Cc2cccc(C(=O)O)c2OB1O
InChIInChI=1S/C15H17BF2O5/c1-15(17,18)6-5-11(19)8-10-7-9-3-2-4-12(14(20)21)13(9)23-16(10)22/h2-4,10,22H,5-8H2,1H3,(H,20,21)/t10-/m1/s1
InChIKeyKLRODCUFWSSROF-SNVBAGLBSA-N
MW326.10 g/mol
LogP2.57
Rot. Bonds6

About (3R)-3-(5,5-difluoro-2-oxohexyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

(3R)-3-(5,5-difluoro-2-oxohexyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 159171013) has the molecular formula C15H17BF2O5 and a molecular weight of 326.10 g/mol. Its IUPAC name is (3R)-3-(5,5-difluoro-2-oxohexyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-(5,5-difluoro-2-oxohexyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID159171013
Molecular FormulaC15H17BF2O5
Molecular Weight326.10 g/mol
Exact Mass326.11
IUPAC Name(3R)-3-(5,5-difluoro-2-oxohexyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESCC(F)(F)CCC(=O)C[C@H]1Cc2cccc(C(=O)O)c2OB1O
InChIInChI=1S/C15H17BF2O5/c1-15(17,18)6-5-11(19)8-10-7-9-3-2-4-12(14(20)21)13(9)23-16(10)22/h2-4,10,22H,5-8H2,1H3,(H,20,21)/t10-/m1/s1
InChIKeyKLRODCUFWSSROF-SNVBAGLBSA-N
XLogP2.57
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.10
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3R)-3-(5,5-difluoro-2-oxohexyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(3R)-2-hydroxy-3-(2-oxo-3-piperidin-4-ylpropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 153070693
(3R)-3-[3-[4-[4-(dimethylamino)-3-oxobutyl]cyclohexyl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 146870115
(3R)-3-[3-[4-(aminomethyl)cyclohexyl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 147844111
(3R)-3-(2,5-dioxo-5-pyridin-3-ylpentyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 146757206
(3R)-3-(2,2-difluorobutanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 140925420
(3R)-2-hydroxy-3-[3-[4-[2-(methylamino)ethyl]piperazin-1-yl]-2-oxopropyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 149196644
(3R)-2-hydroxy-3-[2-oxo-3-[4-(piperazin-1-ylmethyl)phenyl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 160562031
methyl (3R)-2-hydroxy-3-(2-oxoheptyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 157173975
(3R)-2-hydroxy-3-[2-oxo-2-(2-oxo-1,3-dihydroinden-5-yl)ethyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 153149686
(3R)-3-[3-[4-(aminomethylideneamino)cyclohexyl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 149349449
butyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 148551959
benzoyloxymethyl (3R)-3-(4,4-difluoropentanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 140925437

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(5,5-difluoro-2-oxohexyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of (3R)-3-(5,5-difluoro-2-oxohexyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 159171013) is (3R)-3-(5,5-difluoro-2-oxohexyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.
What is the SMILES notation for (3R)-3-(5,5-difluoro-2-oxohexyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for (3R)-3-(5,5-difluoro-2-oxohexyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is CC(F)(F)CCC(=O)C[C@H]1Cc2cccc(C(=O)O)c2OB1O.
What is the InChIKey of (3R)-3-(5,5-difluoro-2-oxohexyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is KLRODCUFWSSROF-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H17BF2O5/c1-15(17,18)6-5-11(19)8-10-7-9-3-2-4-12(14(20)21)13(9)23-16(10)22/h2-4,10,22H,5-8H2,1H3,(H,20,21)/t10-/m1/s1.
What are the key properties of (3R)-3-(5,5-difluoro-2-oxohexyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
(3R)-3-(5,5-difluoro-2-oxohexyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 326.10 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(5,5-difluoro-2-oxohexyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 159171013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).