ethyl (3R)-2,7-dihydroxy-3-(2-oxobutyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate

C15H19BO6 — CID 158928672

IUPACethyl (3R)-2,7-dihydroxy-3-(2-oxobutyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
SMILESCCOC(=O)c1c(O)ccc2c1OB(O)[C@@H](CC(=O)CC)C2
InChIInChI=1S/C15H19BO6/c1-3-11(17)8-10-7-9-5-6-12(18)13(15(19)21-4-2)14(9)22-16(10)20/h5-6,10,18,20H,3-4,7-8H2,1-2H3/t10-/m1/s1
InChIKeyNASFIFXIUBFHCA-SNVBAGLBSA-N
MW306.12 g/mol
LogP1.72
Rot. Bonds5

About ethyl (3R)-2,7-dihydroxy-3-(2-oxobutyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate

ethyl (3R)-2,7-dihydroxy-3-(2-oxobutyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate (PubChem CID 158928672) has the molecular formula C15H19BO6 and a molecular weight of 306.12 g/mol. Its IUPAC name is ethyl (3R)-2,7-dihydroxy-3-(2-oxobutyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-2,7-dihydroxy-3-(2-oxobutyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
PubChem CID158928672
Molecular FormulaC15H19BO6
Molecular Weight306.12 g/mol
Exact Mass306.13
IUPAC Nameethyl (3R)-2,7-dihydroxy-3-(2-oxobutyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
SMILESCCOC(=O)c1c(O)ccc2c1OB(O)[C@@H](CC(=O)CC)C2
InChIInChI=1S/C15H19BO6/c1-3-11(17)8-10-7-9-5-6-12(18)13(15(19)21-4-2)14(9)22-16(10)20/h5-6,10,18,20H,3-4,7-8H2,1-2H3/t10-/m1/s1
InChIKeyNASFIFXIUBFHCA-SNVBAGLBSA-N
XLogP1.72
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.12
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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 (3R)-2-hydroxy-3-[2-(2-hydroxyphenyl)-2-oxoethyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 159067001
ethyl (3R)-2-hydroxy-3-(2-oxo-5-sulfamoylpentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 153250635
butanoyloxymethyl (3R)-2-hydroxy-3-(2-oxobutyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 158865552
ethyl (3R)-3-(3-cyclohexyl-2-oxopropyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 159529300
ethyl (3R)-6,7-dichloro-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 149239881
(1,3-dioxoisoindol-2-yl)methyl (3R)-2-hydroxy-3-(2-oxobutyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 160961629
ethyl 6-hydroxy-2,3-dihydro-1-benzofuran-7-carboxylate
CID 174245310
(3R)-6,7-difluoro-2-hydroxy-3-(2-oxobutyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 158834609
ethyl 2-hydroxy-7-methoxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 144978263
(2-ethylsulfanyl-2-methylpropanoyl)oxymethyl (3R)-2-hydroxy-3-(2-oxobutyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 157433853
ethyl (3R)-2-hydroxy-3-[2-(2-methoxyphenyl)-2-oxoethyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 153060191

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-2,7-dihydroxy-3-(2-oxobutyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
The IUPAC name of ethyl (3R)-2,7-dihydroxy-3-(2-oxobutyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate (CID 158928672) is ethyl (3R)-2,7-dihydroxy-3-(2-oxobutyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate.
What is the SMILES notation for ethyl (3R)-2,7-dihydroxy-3-(2-oxobutyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
The canonical SMILES for ethyl (3R)-2,7-dihydroxy-3-(2-oxobutyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate is CCOC(=O)c1c(O)ccc2c1OB(O)[C@@H](CC(=O)CC)C2.
What is the InChIKey of ethyl (3R)-2,7-dihydroxy-3-(2-oxobutyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
The InChIKey is NASFIFXIUBFHCA-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H19BO6/c1-3-11(17)8-10-7-9-5-6-12(18)13(15(19)21-4-2)14(9)22-16(10)20/h5-6,10,18,20H,3-4,7-8H2,1-2H3/t10-/m1/s1.
What are the key properties of ethyl (3R)-2,7-dihydroxy-3-(2-oxobutyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
ethyl (3R)-2,7-dihydroxy-3-(2-oxobutyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate has a molecular weight of 306.12 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-2,7-dihydroxy-3-(2-oxobutyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate is sourced from PubChem (CID 158928672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).