ethyl 3-acetamido-2,6-dihydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate

C13H16BNO6 — CID 144978163

IUPACethyl 3-acetamido-2,6-dihydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
SMILESCCOC(=O)c1cc(O)cc2c1OB(O)C(NC(C)=O)C2
InChIInChI=1S/C13H16BNO6/c1-3-20-13(18)10-6-9(17)4-8-5-11(15-7(2)16)14(19)21-12(8)10/h4,6,11,17,19H,3,5H2,1-2H3,(H,15,16)
InChIKeyVYBRJJVVGCYHQN-UHFFFAOYSA-N
MW293.08 g/mol
LogP0.03
Rot. Bonds3

About ethyl 3-acetamido-2,6-dihydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate

ethyl 3-acetamido-2,6-dihydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate (PubChem CID 144978163) has the molecular formula C13H16BNO6 and a molecular weight of 293.08 g/mol. Its IUPAC name is ethyl 3-acetamido-2,6-dihydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate.

Molecular Properties

Compound Nameethyl 3-acetamido-2,6-dihydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
PubChem CID144978163
Molecular FormulaC13H16BNO6
Molecular Weight293.08 g/mol
Exact Mass293.11
IUPAC Nameethyl 3-acetamido-2,6-dihydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
SMILESCCOC(=O)c1cc(O)cc2c1OB(O)C(NC(C)=O)C2
InChIInChI=1S/C13H16BNO6/c1-3-20-13(18)10-6-9(17)4-8-5-11(15-7(2)16)14(19)21-12(8)10/h4,6,11,17,19H,3,5H2,1-2H3,(H,15,16)
InChIKeyVYBRJJVVGCYHQN-UHFFFAOYSA-N
XLogP0.03
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.08
LogP ≤ 50.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-acetamido-5,6-dichloro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 144978113
2,2-dimethylpropanoyloxymethyl 2,6-dihydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 148526172
ethyl 3-acetamido-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 144978393
ethyl (3R)-2-hydroxy-3-(naphthalene-1-carbonylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 163477697
ethyl (3R)-2-hydroxy-3-(3,3,3-trifluoropropanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 145329265
2,2-dimethylpropanoyloxymethyl (3R)-3-(butanoylamino)-6-chloro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 144978413
ethyl (3R)-3-(3-cyanopropanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 140739700
2,2-dimethylpropanoyloxymethyl (3R)-2,6-dihydroxy-3-(2-oxobutyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 158495132
ethyl 2-hydroxy-7-methoxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 144978263
ethoxycarbonyloxymethyl (3R)-3-(2,2-difluorobutanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 145329361
(3R)-3-acetamido-7-chloro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 144978034
(3R)-3-acetamido-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 144978151

Frequently Asked Questions

What is the IUPAC name of ethyl 3-acetamido-2,6-dihydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
The IUPAC name of ethyl 3-acetamido-2,6-dihydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate (CID 144978163) is ethyl 3-acetamido-2,6-dihydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate.
What is the SMILES notation for ethyl 3-acetamido-2,6-dihydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
The canonical SMILES for ethyl 3-acetamido-2,6-dihydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate is CCOC(=O)c1cc(O)cc2c1OB(O)C(NC(C)=O)C2.
What is the InChIKey of ethyl 3-acetamido-2,6-dihydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
The InChIKey is VYBRJJVVGCYHQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BNO6/c1-3-20-13(18)10-6-9(17)4-8-5-11(15-7(2)16)14(19)21-12(8)10/h4,6,11,17,19H,3,5H2,1-2H3,(H,15,16).
What are the key properties of ethyl 3-acetamido-2,6-dihydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
ethyl 3-acetamido-2,6-dihydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate has a molecular weight of 293.08 g/mol, XLogP of 0.03, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-acetamido-2,6-dihydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate is sourced from PubChem (CID 144978163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).