(3R)-5,6-dichloro-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C12H11BCl2O5 — CID 148519678

IUPAC(3R)-5,6-dichloro-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESCC(=O)C[C@H]1Cc2c(Cl)c(Cl)cc(C(=O)O)c2OB1O
InChIInChI=1S/C12H11BCl2O5/c1-5(16)2-6-3-7-10(15)9(14)4-8(12(17)18)11(7)20-13(6)19/h4,6,19H,2-3H2,1H3,(H,17,18)/t6-/m0/s1
InChIKeyMODQZJNRIBTBPI-LURJTMIESA-N
MW316.93 g/mol
LogP2.46
Rot. Bonds3

About (3R)-5,6-dichloro-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

(3R)-5,6-dichloro-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 148519678) has the molecular formula C12H11BCl2O5 and a molecular weight of 316.93 g/mol. Its IUPAC name is (3R)-5,6-dichloro-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name(3R)-5,6-dichloro-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID148519678
Molecular FormulaC12H11BCl2O5
Molecular Weight316.93 g/mol
Exact Mass316.01
IUPAC Name(3R)-5,6-dichloro-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESCC(=O)C[C@H]1Cc2c(Cl)c(Cl)cc(C(=O)O)c2OB1O
InChIInChI=1S/C12H11BCl2O5/c1-5(16)2-6-3-7-10(15)9(14)4-8(12(17)18)11(7)20-13(6)19/h4,6,19H,2-3H2,1H3,(H,17,18)/t6-/m0/s1
InChIKeyMODQZJNRIBTBPI-LURJTMIESA-N
XLogP2.46
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.93
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3R)-5,6-dichloro-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

ethyl 3-acetamido-5,6-dichloro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 144978113
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
2,2-dimethylpropanoyloxymethyl (3R)-5,6-difluoro-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 147685818
(3R)-3-(2,5-dioxohexyl)-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 158806630
acetyloxymethyl (3R)-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 147898063
(3R)-6,7-difluoro-2-hydroxy-3-(2-oxobutyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 158834609
(3R)-5,6-difluoro-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 144978234
2-chlorobenzene-1,3,5-tricarboxylic acid
CID 70547954
(3R)-2-hydroxy-3-[2-oxo-2-(2-oxo-1,3-dihydroinden-5-yl)ethyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 153149686
(3R)-3-acetamido-7-chloro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 144978034
(3R)-3-[3-(2-chloro-4,5-dihydroxyphenyl)-3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 159378085

Frequently Asked Questions

What is the IUPAC name of (3R)-5,6-dichloro-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of (3R)-5,6-dichloro-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 148519678) is (3R)-5,6-dichloro-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.
What is the SMILES notation for (3R)-5,6-dichloro-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for (3R)-5,6-dichloro-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is CC(=O)C[C@H]1Cc2c(Cl)c(Cl)cc(C(=O)O)c2OB1O.
What is the InChIKey of (3R)-5,6-dichloro-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is MODQZJNRIBTBPI-LURJTMIESA-N. The full InChI is InChI=1S/C12H11BCl2O5/c1-5(16)2-6-3-7-10(15)9(14)4-8(12(17)18)11(7)20-13(6)19/h4,6,19H,2-3H2,1H3,(H,17,18)/t6-/m0/s1.
What are the key properties of (3R)-5,6-dichloro-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
(3R)-5,6-dichloro-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 316.93 g/mol, XLogP of 2.46, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5,6-dichloro-2-hydroxy-3-(2-oxopropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 148519678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).