(3R)-2-hydroxy-3-[2-oxo-2-(2-oxo-1,3-dihydroinden-5-yl)ethyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C20H17BO6 — CID 153149686

IUPAC(3R)-2-hydroxy-3-[2-oxo-2-(2-oxo-1,3-dihydroinden-5-yl)ethyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESO=C1Cc2ccc(C(=O)C[C@H]3Cc4cccc(C(=O)O)c4OB3O)cc2C1
InChIInChI=1S/C20H17BO6/c22-16-8-11-4-5-12(6-14(11)9-16)18(23)10-15-7-13-2-1-3-17(20(24)25)19(13)27-21(15)26/h1-6,15,26H,7-10H2,(H,24,25)/t15-/m1/s1
InChIKeyWAFQLUZHCZYFEH-OAHLLOKOSA-N
MW364.16 g/mol
LogP2.11
Rot. Bonds4

About (3R)-2-hydroxy-3-[2-oxo-2-(2-oxo-1,3-dihydroinden-5-yl)ethyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

(3R)-2-hydroxy-3-[2-oxo-2-(2-oxo-1,3-dihydroinden-5-yl)ethyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 153149686) has the molecular formula C20H17BO6 and a molecular weight of 364.16 g/mol. Its IUPAC name is (3R)-2-hydroxy-3-[2-oxo-2-(2-oxo-1,3-dihydroinden-5-yl)ethyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name(3R)-2-hydroxy-3-[2-oxo-2-(2-oxo-1,3-dihydroinden-5-yl)ethyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID153149686
Molecular FormulaC20H17BO6
Molecular Weight364.16 g/mol
Exact Mass364.11
IUPAC Name(3R)-2-hydroxy-3-[2-oxo-2-(2-oxo-1,3-dihydroinden-5-yl)ethyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESO=C1Cc2ccc(C(=O)C[C@H]3Cc4cccc(C(=O)O)c4OB3O)cc2C1
InChIInChI=1S/C20H17BO6/c22-16-8-11-4-5-12(6-14(11)9-16)18(23)10-15-7-13-2-1-3-17(20(24)25)19(13)27-21(15)26/h1-6,15,26H,7-10H2,(H,24,25)/t15-/m1/s1
InChIKeyWAFQLUZHCZYFEH-OAHLLOKOSA-N
XLogP2.11
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.16
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(3R)-3-[2-(5-fluoro-3-pyridinyl)-2-oxoethyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 160570091
(3R)-2-hydroxy-3-[2-oxo-2-[2-(pyridin-3-ylmethyl)-1,3-dihydroisoindol-5-yl]ethyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 147879635
(3R)-3-[2-(5-amino-1,3,4-thiadiazol-2-yl)-2-oxoethyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 149020951
(3R)-3-(2,5-dioxo-5-pyridin-3-ylpentyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 146757206
(3R)-3-(5,5-difluoro-2-oxohexyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 159171013
3-(2,3-dihydro-1H-isoindole-5-carbonylamino)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 90271278
(3R)-2-hydroxy-3-(2-oxo-3-piperidin-4-ylpropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 153070693
(3R)-3-[3-[4-(aminomethyl)cyclohexyl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 147844111
(3R)-3-[(3Z)-3-(2-amino-4-pyridinyl)-3-hydroxyimino-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 158499025
2-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-1-(4-pyridin-2-ylphenyl)ethanone
CID 159194010
(3R)-2-hydroxy-3-[(3Z)-3-hydroxyimino-2-oxo-3-(2-sulfanylidene-3H-1,3-thiazol-4-yl)propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 172939281
2,2-dimethylpropanoyloxymethyl (3R)-2-hydroxy-3-[2-(3-methoxyphenyl)-2-oxoethyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 159588870

Frequently Asked Questions

What is the IUPAC name of (3R)-2-hydroxy-3-[2-oxo-2-(2-oxo-1,3-dihydroinden-5-yl)ethyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of (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) is (3R)-2-hydroxy-3-[2-oxo-2-(2-oxo-1,3-dihydroinden-5-yl)ethyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.
What is the SMILES notation for (3R)-2-hydroxy-3-[2-oxo-2-(2-oxo-1,3-dihydroinden-5-yl)ethyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for (3R)-2-hydroxy-3-[2-oxo-2-(2-oxo-1,3-dihydroinden-5-yl)ethyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is O=C1Cc2ccc(C(=O)C[C@H]3Cc4cccc(C(=O)O)c4OB3O)cc2C1.
What is the InChIKey of (3R)-2-hydroxy-3-[2-oxo-2-(2-oxo-1,3-dihydroinden-5-yl)ethyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is WAFQLUZHCZYFEH-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H17BO6/c22-16-8-11-4-5-12(6-14(11)9-16)18(23)10-15-7-13-2-1-3-17(20(24)25)19(13)27-21(15)26/h1-6,15,26H,7-10H2,(H,24,25)/t15-/m1/s1.
What are the key properties of (3R)-2-hydroxy-3-[2-oxo-2-(2-oxo-1,3-dihydroinden-5-yl)ethyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
(3R)-2-hydroxy-3-[2-oxo-2-(2-oxo-1,3-dihydroinden-5-yl)ethyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 364.16 g/mol, XLogP of 2.11, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-hydroxy-3-[2-oxo-2-(2-oxo-1,3-dihydroinden-5-yl)ethyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 153149686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).