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

C11H11BFNO5 — CID 144978158

IUPAC(3R)-3-acetamido-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESCC(=O)N[C@H]1Cc2ccc(F)c(C(=O)O)c2OB1O
InChIInChI=1S/C11H11BFNO5/c1-5(15)14-8-4-6-2-3-7(13)9(11(16)17)10(6)19-12(8)18/h2-3,8,18H,4H2,1H3,(H,14,15)(H,16,17)/t8-/m0/s1
InChIKeyDYMNXJISDPARII-QMMMGPOBSA-N
MW267.02 g/mol
LogP-0.02
Rot. Bonds2

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

(3R)-3-acetamido-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 144978158) has the molecular formula C11H11BFNO5 and a molecular weight of 267.02 g/mol. Its IUPAC name is (3R)-3-acetamido-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-acetamido-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID144978158
Molecular FormulaC11H11BFNO5
Molecular Weight267.02 g/mol
Exact Mass267.07
IUPAC Name(3R)-3-acetamido-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESCC(=O)N[C@H]1Cc2ccc(F)c(C(=O)O)c2OB1O
InChIInChI=1S/C11H11BFNO5/c1-5(15)14-8-4-6-2-3-7(13)9(11(16)17)10(6)19-12(8)18/h2-3,8,18H,4H2,1H3,(H,14,15)(H,16,17)/t8-/m0/s1
InChIKeyDYMNXJISDPARII-QMMMGPOBSA-N
XLogP-0.02
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.02
LogP ≤ 5-0.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-acetamido-7-chloro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 144978034
(3R)-3-acetamido-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 144978151
7-fluoro-2-hydroxy-3-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 142289376
(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
7-fluoro-2-hydroxy-3-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 90271836
(3R)-3-(2,5-dioxohexyl)-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 158806630
ethyl 3-acetamido-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 144978393
2,2-dimethylpropanoyloxymethyl (3R)-7-fluoro-2-hydroxy-3-[(2-methylsulfanylacetyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 140780161
5,7-difluoro-2-hydroxy-3-[(2-methylsulfanylacetyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 123925634
(3R)-3-[[(2R)-2-(2,3-difluoro-4-phosphonophenyl)-2-[(3-methylsulfonyl-2-oxoimidazolidine-1-carbonyl)amino]acetyl]amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 166142428
(3R)-3-[[2-(azetidin-3-ylsulfanyl)acetyl]amino]-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 140780171
(3R)-2-hydroxy-7-(2-hydroxyethoxy)-3-[(2-methylsulfanylacetyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 140780152

Frequently Asked Questions

What is the IUPAC name of (3R)-3-acetamido-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of (3R)-3-acetamido-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 144978158) is (3R)-3-acetamido-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.
What is the SMILES notation for (3R)-3-acetamido-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for (3R)-3-acetamido-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is CC(=O)N[C@H]1Cc2ccc(F)c(C(=O)O)c2OB1O.
What is the InChIKey of (3R)-3-acetamido-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is DYMNXJISDPARII-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H11BFNO5/c1-5(15)14-8-4-6-2-3-7(13)9(11(16)17)10(6)19-12(8)18/h2-3,8,18H,4H2,1H3,(H,14,15)(H,16,17)/t8-/m0/s1.
What are the key properties of (3R)-3-acetamido-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
(3R)-3-acetamido-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 267.02 g/mol, XLogP of -0.02, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-acetamido-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 144978158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).