ethyl (3R)-5,6-difluoro-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate

C14H15BF2O5 — CID 148858817

IUPACethyl (3R)-5,6-difluoro-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
SMILESCCOC(=O)c1cc(F)c(F)c2c1OB(O)[C@@H](CC(C)=O)C2
InChIInChI=1S/C14H15BF2O5/c1-3-21-14(19)10-6-11(16)12(17)9-5-8(4-7(2)18)15(20)22-13(9)10/h6,8,20H,3-5H2,1-2H3/t8-/m0/s1
InChIKeyOYXIZQIWFRLJOX-QMMMGPOBSA-N
MW312.08 g/mol
LogP1.91
Rot. Bonds4

About ethyl (3R)-5,6-difluoro-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate

ethyl (3R)-5,6-difluoro-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate (PubChem CID 148858817) has the molecular formula C14H15BF2O5 and a molecular weight of 312.08 g/mol. Its IUPAC name is ethyl (3R)-5,6-difluoro-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-5,6-difluoro-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
PubChem CID148858817
Molecular FormulaC14H15BF2O5
Molecular Weight312.08 g/mol
Exact Mass312.10
IUPAC Nameethyl (3R)-5,6-difluoro-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
SMILESCCOC(=O)c1cc(F)c(F)c2c1OB(O)[C@@H](CC(C)=O)C2
InChIInChI=1S/C14H15BF2O5/c1-3-21-14(19)10-6-11(16)12(17)9-5-8(4-7(2)18)15(20)22-13(9)10/h6,8,20H,3-5H2,1-2H3/t8-/m0/s1
InChIKeyOYXIZQIWFRLJOX-QMMMGPOBSA-N
XLogP1.91
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.08
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethylpropanoyloxymethyl (3R)-5,6-difluoro-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 147685818
2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-6-methoxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;ethyl (3R)-2-hydroxy-6-methoxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 159261727
(3R)-5,6-dichloro-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 148519678
ethyl 3-acetamido-5,6-dichloro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 144978113
(3R)-5,6-difluoro-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 144978234
acetyloxymethyl (3R)-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 147898063
2,2-dimethylpropanoyloxymethyl (3R)-2,6-dihydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;2,2-dimethylpropanoyloxymethyl (3R)-2,7-dihydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;2,2-dimethylpropanoyloxymethyl (3R)-7-fluoro-2-hydroxy-3-(2-oxobutyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-7-methoxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;ethyl (3R)-2,6-dihydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;ethyl (3R)-2,7-dihydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;ethyl (3R)-7-fluoro-2-hydroxy-3-(2-oxobutyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;ethyl (3R)-2-hydroxy-7-methoxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 158415206
ethyl 3-acetamido-2,6-dihydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 144978163
ethyl (3R)-2-hydroxy-3-[2-(2-hydroxyphenyl)-2-oxoethyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 159067001
ethyl 4,5-difluoro-2-hydroxybenzoate
CID 18452909
ethyl 2,3-difluoro-5-methylbenzoate
CID 122129684
(3R)-6,7-difluoro-2-hydroxy-3-(2-oxobutyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 158834609

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-5,6-difluoro-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
The IUPAC name of ethyl (3R)-5,6-difluoro-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate (CID 148858817) is ethyl (3R)-5,6-difluoro-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate.
What is the SMILES notation for ethyl (3R)-5,6-difluoro-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
The canonical SMILES for ethyl (3R)-5,6-difluoro-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate is CCOC(=O)c1cc(F)c(F)c2c1OB(O)[C@@H](CC(C)=O)C2.
What is the InChIKey of ethyl (3R)-5,6-difluoro-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
The InChIKey is OYXIZQIWFRLJOX-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H15BF2O5/c1-3-21-14(19)10-6-11(16)12(17)9-5-8(4-7(2)18)15(20)22-13(9)10/h6,8,20H,3-5H2,1-2H3/t8-/m0/s1.
What are the key properties of ethyl (3R)-5,6-difluoro-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
ethyl (3R)-5,6-difluoro-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate has a molecular weight of 312.08 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-5,6-difluoro-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate is sourced from PubChem (CID 148858817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).