(3R)-3-(2,5-dioxohexyl)-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C15H16BFO6 — CID 158806630

IUPAC(3R)-3-(2,5-dioxohexyl)-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESCC(=O)CCC(=O)C[C@H]1Cc2ccc(F)c(C(=O)O)c2OB1O
InChIInChI=1S/C15H16BFO6/c1-8(18)2-4-11(19)7-10-6-9-3-5-12(17)13(15(20)21)14(9)23-16(10)22/h3,5,10,22H,2,4,6-7H2,1H3,(H,20,21)/t10-/m1/s1
InChIKeySJCKVUNOWUMWGJ-SNVBAGLBSA-N
MW322.10 g/mol
LogP1.64
Rot. Bonds6

About (3R)-3-(2,5-dioxohexyl)-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

(3R)-3-(2,5-dioxohexyl)-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 158806630) has the molecular formula C15H16BFO6 and a molecular weight of 322.10 g/mol. Its IUPAC name is (3R)-3-(2,5-dioxohexyl)-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-(2,5-dioxohexyl)-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID158806630
Molecular FormulaC15H16BFO6
Molecular Weight322.10 g/mol
Exact Mass322.10
IUPAC Name(3R)-3-(2,5-dioxohexyl)-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESCC(=O)CCC(=O)C[C@H]1Cc2ccc(F)c(C(=O)O)c2OB1O
InChIInChI=1S/C15H16BFO6/c1-8(18)2-4-11(19)7-10-6-9-3-5-12(17)13(15(20)21)14(9)23-16(10)22/h3,5,10,22H,2,4,6-7H2,1H3,(H,20,21)/t10-/m1/s1
InChIKeySJCKVUNOWUMWGJ-SNVBAGLBSA-N
XLogP1.64
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.10
LogP ≤ 51.64
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

7-fluoro-2-hydroxy-3-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 142289376
7-fluoro-2-hydroxy-3-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 90271836
(3R)-3-acetamido-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 144978158
(3R)-6,7-difluoro-2-hydroxy-3-(2-oxobutyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 158834609
(3R)-3-[3-(difluoromethylsulfanyl)-2-oxopropyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 158730863
(3R)-3-(5,5-difluoro-2-oxohexyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 159171013
(3R)-3-(3-formamido-2-oxopropyl)-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 146836612
ethyl (3R)-2,7-dihydroxy-3-(2-oxobutyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 158928672
(3R)-3-[(5-amino-1,3,4-thiadiazole-2-carbonyl)amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 140780174
butoxycarbonyloxymethyl (3R)-3-(2,5-dioxohexyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 147064148
acetyloxymethyl (3R)-3-(2,6-dioxoheptyl)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 157245149
7-fluoro-2-hydroxy-3-[1-methyl-4-(nitrosomethyl)pyrazol-5-yl]sulfanyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 144990830

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(2,5-dioxohexyl)-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of (3R)-3-(2,5-dioxohexyl)-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 158806630) is (3R)-3-(2,5-dioxohexyl)-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.
What is the SMILES notation for (3R)-3-(2,5-dioxohexyl)-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for (3R)-3-(2,5-dioxohexyl)-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is CC(=O)CCC(=O)C[C@H]1Cc2ccc(F)c(C(=O)O)c2OB1O.
What is the InChIKey of (3R)-3-(2,5-dioxohexyl)-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is SJCKVUNOWUMWGJ-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H16BFO6/c1-8(18)2-4-11(19)7-10-6-9-3-5-12(17)13(15(20)21)14(9)23-16(10)22/h3,5,10,22H,2,4,6-7H2,1H3,(H,20,21)/t10-/m1/s1.
What are the key properties of (3R)-3-(2,5-dioxohexyl)-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
(3R)-3-(2,5-dioxohexyl)-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 322.10 g/mol, XLogP of 1.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(2,5-dioxohexyl)-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 158806630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).