ethyl 3-acetamido-5,6-dichloro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate

C13H14BCl2NO5 — CID 144978113

IUPACethyl 3-acetamido-5,6-dichloro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
SMILESCCOC(=O)c1cc(Cl)c(Cl)c2c1OB(O)C(NC(C)=O)C2
InChIInChI=1S/C13H14BCl2NO5/c1-3-21-13(19)8-4-9(15)11(16)7-5-10(17-6(2)18)14(20)22-12(7)8/h4,10,20H,3,5H2,1-2H3,(H,17,18)
InChIKeyUOUKSBXVYPPDEP-UHFFFAOYSA-N
MW345.98 g/mol
LogP1.63
Rot. Bonds3

About ethyl 3-acetamido-5,6-dichloro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate

ethyl 3-acetamido-5,6-dichloro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate (PubChem CID 144978113) has the molecular formula C13H14BCl2NO5 and a molecular weight of 345.98 g/mol. Its IUPAC name is ethyl 3-acetamido-5,6-dichloro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate.

Molecular Properties

Compound Nameethyl 3-acetamido-5,6-dichloro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
PubChem CID144978113
Molecular FormulaC13H14BCl2NO5
Molecular Weight345.98 g/mol
Exact Mass345.03
IUPAC Nameethyl 3-acetamido-5,6-dichloro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
SMILESCCOC(=O)c1cc(Cl)c(Cl)c2c1OB(O)C(NC(C)=O)C2
InChIInChI=1S/C13H14BCl2NO5/c1-3-21-13(19)8-4-9(15)11(16)7-5-10(17-6(2)18)14(20)22-12(7)8/h4,10,20H,3,5H2,1-2H3,(H,17,18)
InChIKeyUOUKSBXVYPPDEP-UHFFFAOYSA-N
XLogP1.63
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.98
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-acetamido-2,6-dihydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 144978163
ethyl 3-acetamido-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 144978393
(3R)-5,6-dichloro-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 148519678
(3R)-3-acetamido-7-chloro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 144978034
ethyl (3R)-5,6-difluoro-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 148858817
ethyl (3R)-6,7-dichloro-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 149239881
diethyl 4,5-dichlorobenzene-1,2-dicarboxylate
CID 10517655
ethyl 2-hydroxy-7-methoxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 144978263
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
(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-5,6-dichloro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
The IUPAC name of ethyl 3-acetamido-5,6-dichloro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate (CID 144978113) is ethyl 3-acetamido-5,6-dichloro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate.
What is the SMILES notation for ethyl 3-acetamido-5,6-dichloro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
The canonical SMILES for ethyl 3-acetamido-5,6-dichloro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate is CCOC(=O)c1cc(Cl)c(Cl)c2c1OB(O)C(NC(C)=O)C2.
What is the InChIKey of ethyl 3-acetamido-5,6-dichloro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
The InChIKey is UOUKSBXVYPPDEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BCl2NO5/c1-3-21-13(19)8-4-9(15)11(16)7-5-10(17-6(2)18)14(20)22-12(7)8/h4,10,20H,3,5H2,1-2H3,(H,17,18).
What are the key properties of ethyl 3-acetamido-5,6-dichloro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
ethyl 3-acetamido-5,6-dichloro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate has a molecular weight of 345.98 g/mol, XLogP of 1.63, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-acetamido-5,6-dichloro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate is sourced from PubChem (CID 144978113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).