(3R)-3-(2,5-dioxo-5-pyridin-3-ylpentyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C19H18BNO6 — CID 146757206

IUPAC(3R)-3-(2,5-dioxo-5-pyridin-3-ylpentyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESO=C(CCC(=O)c1cccnc1)C[C@H]1Cc2cccc(C(=O)O)c2OB1O
InChIInChI=1S/C19H18BNO6/c22-15(6-7-17(23)13-4-2-8-21-11-13)10-14-9-12-3-1-5-16(19(24)25)18(12)27-20(14)26/h1-5,8,11,14,26H,6-7,9-10H2,(H,24,25)/t14-/m1/s1
InChIKeyROPVXSRMMZHGHO-CQSZACIVSA-N
MW367.17 g/mol
LogP2.19
Rot. Bonds7

About (3R)-3-(2,5-dioxo-5-pyridin-3-ylpentyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

(3R)-3-(2,5-dioxo-5-pyridin-3-ylpentyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 146757206) has the molecular formula C19H18BNO6 and a molecular weight of 367.17 g/mol. Its IUPAC name is (3R)-3-(2,5-dioxo-5-pyridin-3-ylpentyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-(2,5-dioxo-5-pyridin-3-ylpentyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID146757206
Molecular FormulaC19H18BNO6
Molecular Weight367.17 g/mol
Exact Mass367.12
IUPAC Name(3R)-3-(2,5-dioxo-5-pyridin-3-ylpentyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESO=C(CCC(=O)c1cccnc1)C[C@H]1Cc2cccc(C(=O)O)c2OB1O
InChIInChI=1S/C19H18BNO6/c22-15(6-7-17(23)13-4-2-8-21-11-13)10-14-9-12-3-1-5-16(19(24)25)18(12)27-20(14)26/h1-5,8,11,14,26H,6-7,9-10H2,(H,24,25)/t14-/m1/s1
InChIKeyROPVXSRMMZHGHO-CQSZACIVSA-N
XLogP2.19
TPSA113.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.17
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(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-[3-[4-(aminomethyl)cyclohexyl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 147844111
(3R)-2-hydroxy-3-(2-oxo-3-piperidin-4-ylpropyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 153070693
(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
2-hydroxy-3-(pyrimidine-5-carbonylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 90271067
(3R)-3-[3-[4-(aminomethylideneamino)cyclohexyl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 149349449
benzoyloxymethyl (3R)-2-hydroxy-3-(2-oxohex-5-ynyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 157155038
2-[(3R)-8-acetyl-2-hydroxy-3,4-dihydro-1,2-benzoxaborinin-3-yl]-1-(4-pyridin-2-ylphenyl)ethanone
CID 159194010
(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
(3R)-2-hydroxy-3-[2-oxo-3-[4-(piperazin-1-ylmethyl)phenyl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 160562031
(3R)-2-hydroxy-3-[2-oxo-3-[4-[(propan-2-ylamino)methyl]triazol-1-yl]propyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 147788744
(3R)-3-[3-[5-(3-aminopropyl)-1,2,4-triazol-1-yl]-2-oxopropyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 161160039

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(2,5-dioxo-5-pyridin-3-ylpentyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of (3R)-3-(2,5-dioxo-5-pyridin-3-ylpentyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 146757206) is (3R)-3-(2,5-dioxo-5-pyridin-3-ylpentyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.
What is the SMILES notation for (3R)-3-(2,5-dioxo-5-pyridin-3-ylpentyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for (3R)-3-(2,5-dioxo-5-pyridin-3-ylpentyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is O=C(CCC(=O)c1cccnc1)C[C@H]1Cc2cccc(C(=O)O)c2OB1O.
What is the InChIKey of (3R)-3-(2,5-dioxo-5-pyridin-3-ylpentyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is ROPVXSRMMZHGHO-CQSZACIVSA-N. The full InChI is InChI=1S/C19H18BNO6/c22-15(6-7-17(23)13-4-2-8-21-11-13)10-14-9-12-3-1-5-16(19(24)25)18(12)27-20(14)26/h1-5,8,11,14,26H,6-7,9-10H2,(H,24,25)/t14-/m1/s1.
What are the key properties of (3R)-3-(2,5-dioxo-5-pyridin-3-ylpentyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
(3R)-3-(2,5-dioxo-5-pyridin-3-ylpentyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 367.17 g/mol, XLogP of 2.19, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(2,5-dioxo-5-pyridin-3-ylpentyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 146757206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).