ethyl (3R)-6,7-dichloro-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate

C16H19BCl2O5 — CID 149239881

IUPACethyl (3R)-6,7-dichloro-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
SMILESCCCC(=O)C[C@H]1Cc2cc(Cl)c(Cl)c(C(=O)OCC)c2OB1O
InChIInChI=1S/C16H19BCl2O5/c1-3-5-11(20)8-10-6-9-7-12(18)14(19)13(16(21)23-4-2)15(9)24-17(10)22/h7,10,22H,3-6,8H2,1-2H3/t10-/m1/s1
InChIKeyXLYXJJGEZGGOSL-SNVBAGLBSA-N
MW373.04 g/mol
LogP3.71
Rot. Bonds6

About ethyl (3R)-6,7-dichloro-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate

ethyl (3R)-6,7-dichloro-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate (PubChem CID 149239881) has the molecular formula C16H19BCl2O5 and a molecular weight of 373.04 g/mol. Its IUPAC name is ethyl (3R)-6,7-dichloro-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-6,7-dichloro-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
PubChem CID149239881
Molecular FormulaC16H19BCl2O5
Molecular Weight373.04 g/mol
Exact Mass372.07
IUPAC Nameethyl (3R)-6,7-dichloro-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
SMILESCCCC(=O)C[C@H]1Cc2cc(Cl)c(Cl)c(C(=O)OCC)c2OB1O
InChIInChI=1S/C16H19BCl2O5/c1-3-5-11(20)8-10-6-9-7-12(18)14(19)13(16(21)23-4-2)15(9)24-17(10)22/h7,10,22H,3-6,8H2,1-2H3/t10-/m1/s1
InChIKeyXLYXJJGEZGGOSL-SNVBAGLBSA-N
XLogP3.71
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.04
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (3R)-6,7-dichloro-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate with MolForge

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Related Compounds

ethyl (3R)-2,7-dihydroxy-3-(2-oxobutyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 158928672
butyl (3R)-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 148551959
ethyl 3-acetamido-5,6-dichloro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 144978113
2,2-dimethylpropanoyloxymethyl (3R)-2,6-dihydroxy-3-(2-oxobutyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 158495132
(3R)-5,6-dichloro-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 148519678
(3R)-6,7-difluoro-2-hydroxy-3-(2-oxobutyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 158834609
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
2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-6-methoxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate;ethyl (3R)-2-hydroxy-6-methoxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 159261727
ethyl (3R)-5,6-difluoro-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 148858817
ethyl 3-acetamido-2,6-dihydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 144978163
ethyl (3R)-2-hydroxy-3-[2-(2-hydroxyphenyl)-2-oxoethyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 159067001

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-6,7-dichloro-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
The IUPAC name of ethyl (3R)-6,7-dichloro-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate (CID 149239881) is ethyl (3R)-6,7-dichloro-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate.
What is the SMILES notation for ethyl (3R)-6,7-dichloro-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
The canonical SMILES for ethyl (3R)-6,7-dichloro-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate is CCCC(=O)C[C@H]1Cc2cc(Cl)c(Cl)c(C(=O)OCC)c2OB1O.
What is the InChIKey of ethyl (3R)-6,7-dichloro-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
The InChIKey is XLYXJJGEZGGOSL-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H19BCl2O5/c1-3-5-11(20)8-10-6-9-7-12(18)14(19)13(16(21)23-4-2)15(9)24-17(10)22/h7,10,22H,3-6,8H2,1-2H3/t10-/m1/s1.
What are the key properties of ethyl (3R)-6,7-dichloro-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?
ethyl (3R)-6,7-dichloro-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate has a molecular weight of 373.04 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-6,7-dichloro-2-hydroxy-3-(2-oxopentyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate is sourced from PubChem (CID 149239881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).