ethyl (3R)-2-hydroxy-3-(2-oxo-5-sulfamoylpentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate

C16H22BNO7S — CID 153250635

IUPACethyl (3R)-2-hydroxy-3-(2-oxo-5-sulfamoylpentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
SMILESCCOC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)CCCS(N)(=O)=O)C2
InChIInChI=1S/C16H22BNO7S/c1-2-24-16(20)14-7-3-5-11-9-12(17(21)25-15(11)14)10-13(19)6-4-8-26(18,22)23/h3,5,7,12,21H,2,4,6,8-10H2,1H3,(H2,18,22,23)/t12-/m1/s1
InChIKeyWTGGNCDGAMIQBS-GFCCVEGCSA-N
MW383.23 g/mol
LogP0.68
Rot. Bonds8

About ethyl (3R)-2-hydroxy-3-(2-oxo-5-sulfamoylpentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate

ethyl (3R)-2-hydroxy-3-(2-oxo-5-sulfamoylpentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate (PubChem CID 153250635) has the molecular formula C16H22BNO7S and a molecular weight of 383.23 g/mol. Its IUPAC name is ethyl (3R)-2-hydroxy-3-(2-oxo-5-sulfamoylpentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-2-hydroxy-3-(2-oxo-5-sulfamoylpentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
PubChem CID153250635
Molecular FormulaC16H22BNO7S
Molecular Weight383.23 g/mol
Exact Mass383.12
IUPAC Nameethyl (3R)-2-hydroxy-3-(2-oxo-5-sulfamoylpentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
SMILESCCOC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)CCCS(N)(=O)=O)C2
InChIInChI=1S/C16H22BNO7S/c1-2-24-16(20)14-7-3-5-11-9-12(17(21)25-15(11)14)10-13(19)6-4-8-26(18,22)23/h3,5,7,12,21H,2,4,6,8-10H2,1H3,(H2,18,22,23)/t12-/m1/s1
InChIKeyWTGGNCDGAMIQBS-GFCCVEGCSA-N
XLogP0.68
TPSA132.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.23
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

butyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 148551959
ethyl (3R)-2-hydroxy-3-[2-(2-hydroxyphenyl)-2-oxoethyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 159067001
ethyl (3R)-3-(3-cyclohexyl-2-oxopropyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 159529300
methyl (3R)-2-hydroxy-3-(2-oxoheptyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 157173975
acetyloxymethyl (3R)-3-(2,6-dioxoheptyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 157245149
ethyl (3R)-2-hydroxy-3-[2-(2-methoxyphenyl)-2-oxoethyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 153060191
butanoyloxymethyl (3R)-2-hydroxy-3-(2-oxobutyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 158865552
ethyl (3R)-2,7-dihydroxy-3-(2-oxobutyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 158928672
2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-[3-(methoxycarbonylamino)-2-oxopropyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-[4-(methylsulfamoyl)-2-oxobutyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-[2-oxo-4-(1,3-thiazol-5-yl)butyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;ethyl (3R)-2-hydroxy-3-[3-(methoxycarbonylamino)-2-oxopropyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;ethyl (3R)-2-hydroxy-3-(2-oxo-4-sulfamoylbutyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 160711649
(1,3-dioxoisoindol-2-yl)methyl (3R)-2-hydroxy-3-(2-oxobutyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 160961629
acetyloxymethyl (3R)-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 147898063
benzoyloxymethyl (3R)-2-hydroxy-3-(2-oxohex-5-ynyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 157155038

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-2-hydroxy-3-(2-oxo-5-sulfamoylpentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
The IUPAC name of ethyl (3R)-2-hydroxy-3-(2-oxo-5-sulfamoylpentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate (CID 153250635) is ethyl (3R)-2-hydroxy-3-(2-oxo-5-sulfamoylpentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate.
What is the SMILES notation for ethyl (3R)-2-hydroxy-3-(2-oxo-5-sulfamoylpentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
The canonical SMILES for ethyl (3R)-2-hydroxy-3-(2-oxo-5-sulfamoylpentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate is CCOC(=O)c1cccc2c1OB(O)[C@@H](CC(=O)CCCS(N)(=O)=O)C2.
What is the InChIKey of ethyl (3R)-2-hydroxy-3-(2-oxo-5-sulfamoylpentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
The InChIKey is WTGGNCDGAMIQBS-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H22BNO7S/c1-2-24-16(20)14-7-3-5-11-9-12(17(21)25-15(11)14)10-13(19)6-4-8-26(18,22)23/h3,5,7,12,21H,2,4,6,8-10H2,1H3,(H2,18,22,23)/t12-/m1/s1.
What are the key properties of ethyl (3R)-2-hydroxy-3-(2-oxo-5-sulfamoylpentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
ethyl (3R)-2-hydroxy-3-(2-oxo-5-sulfamoylpentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate has a molecular weight of 383.23 g/mol, XLogP of 0.68, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-2-hydroxy-3-(2-oxo-5-sulfamoylpentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate is sourced from PubChem (CID 153250635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).