ethyl 3-acetamido-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate

C14H18BNO6 — CID 144978393

IUPACethyl 3-acetamido-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
SMILESCCOC(=O)c1c(OC)ccc2c1OB(O)C(NC(C)=O)C2
InChIInChI=1S/C14H18BNO6/c1-4-21-14(18)12-10(20-3)6-5-9-7-11(16-8(2)17)15(19)22-13(9)12/h5-6,11,19H,4,7H2,1-3H3,(H,16,17)
InChIKeyFFQDGBGQSNPOCX-UHFFFAOYSA-N
MW307.11 g/mol
LogP0.33
Rot. Bonds4

About ethyl 3-acetamido-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate

ethyl 3-acetamido-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate (PubChem CID 144978393) has the molecular formula C14H18BNO6 and a molecular weight of 307.11 g/mol. Its IUPAC name is ethyl 3-acetamido-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate.

Molecular Properties

Compound Nameethyl 3-acetamido-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
PubChem CID144978393
Molecular FormulaC14H18BNO6
Molecular Weight307.11 g/mol
Exact Mass307.12
IUPAC Nameethyl 3-acetamido-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
SMILESCCOC(=O)c1c(OC)ccc2c1OB(O)C(NC(C)=O)C2
InChIInChI=1S/C14H18BNO6/c1-4-21-14(18)12-10(20-3)6-5-9-7-11(16-8(2)17)15(19)22-13(9)12/h5-6,11,19H,4,7H2,1-3H3,(H,16,17)
InChIKeyFFQDGBGQSNPOCX-UHFFFAOYSA-N
XLogP0.33
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.11
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 3-acetamido-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-hydroxy-7-methoxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 144978263
(3R)-3-acetamido-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 144978151
ethyl 3-acetamido-2,6-dihydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 144978163
(3R)-3-acetamido-7-chloro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 144978034
(3R)-3-acetamido-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 144978158
ethyl 3-acetamido-5,6-dichloro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 144978113
(3R)-3-[[2-(azetidin-3-ylsulfanyl)acetyl]amino]-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 140780171
ethyl (3R)-2-hydroxy-3-(3,3,3-trifluoropropanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 145329265
ethyl (3R)-2-hydroxy-3-(naphthalene-1-carbonylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 163477697
ethyl (3R)-3-(3-cyanopropanoylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 140739700
ethyl (3R)-2,7-dihydroxy-3-(2-oxobutyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 158928672
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 3-acetamido-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
The IUPAC name of ethyl 3-acetamido-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate (CID 144978393) is ethyl 3-acetamido-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate.
What is the SMILES notation for ethyl 3-acetamido-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
The canonical SMILES for ethyl 3-acetamido-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate is CCOC(=O)c1c(OC)ccc2c1OB(O)C(NC(C)=O)C2.
What is the InChIKey of ethyl 3-acetamido-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
The InChIKey is FFQDGBGQSNPOCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BNO6/c1-4-21-14(18)12-10(20-3)6-5-9-7-11(16-8(2)17)15(19)22-13(9)12/h5-6,11,19H,4,7H2,1-3H3,(H,16,17).
What are the key properties of ethyl 3-acetamido-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
ethyl 3-acetamido-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate has a molecular weight of 307.11 g/mol, XLogP of 0.33, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-acetamido-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate is sourced from PubChem (CID 144978393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).