2-amino-3-(7-fluoro-1-hydroxy-3,4-dihydro-2,5,1-benzodioxaborepin-8-yl)propanoic acid

C11H13BFNO5 — CID 177167869

IUPAC2-amino-3-(7-fluoro-1-hydroxy-3,4-dihydro-2,5,1-benzodioxaborepin-8-yl)propanoic acid
SMILESNC(Cc1cc2c(cc1F)OCCOB2O)C(=O)O
InChIInChI=1S/C11H13BFNO5/c13-8-5-10-7(12(17)19-2-1-18-10)3-6(8)4-9(14)11(15)16/h3,5,9,17H,1-2,4,14H2,(H,15,16)
InChIKeyCDFXWYXANQJYNJ-UHFFFAOYSA-N
MW269.04 g/mol
LogP-1.12
Rot. Bonds3

About 2-amino-3-(7-fluoro-1-hydroxy-3,4-dihydro-2,5,1-benzodioxaborepin-8-yl)propanoic acid

2-amino-3-(7-fluoro-1-hydroxy-3,4-dihydro-2,5,1-benzodioxaborepin-8-yl)propanoic acid (PubChem CID 177167869) has the molecular formula C11H13BFNO5 and a molecular weight of 269.04 g/mol. Its IUPAC name is 2-amino-3-(7-fluoro-1-hydroxy-3,4-dihydro-2,5,1-benzodioxaborepin-8-yl)propanoic acid.

Molecular Properties

Compound Name2-amino-3-(7-fluoro-1-hydroxy-3,4-dihydro-2,5,1-benzodioxaborepin-8-yl)propanoic acid
PubChem CID177167869
Molecular FormulaC11H13BFNO5
Molecular Weight269.04 g/mol
Exact Mass269.09
IUPAC Name2-amino-3-(7-fluoro-1-hydroxy-3,4-dihydro-2,5,1-benzodioxaborepin-8-yl)propanoic acid
SMILESNC(Cc1cc2c(cc1F)OCCOB2O)C(=O)O
InChIInChI=1S/C11H13BFNO5/c13-8-5-10-7(12(17)19-2-1-18-10)3-6(8)4-9(14)11(15)16/h3,5,9,17H,1-2,4,14H2,(H,15,16)
InChIKeyCDFXWYXANQJYNJ-UHFFFAOYSA-N
XLogP-1.12
TPSA102.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.04
LogP ≤ 5-1.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-(6-fluoro-2,3-dihydro-1-benzofuran-5-yl)propanoic acid
CID 117322838
2-amino-3-(7-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
CID 117381037
(2S)-2-amino-3-(2-fluoro-4,5-dihydroxyphenyl)propanoic acid;hydrate
CID 66764594
2-amino-3-[7-(difluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanoic acid
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(2S)-2-amino-3-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-6-yl)propanoic acid
CID 177060122
2-amino-3-[7-(fluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanoic acid
CID 117390651
2-amino-3-(2,5-difluoro-4-methylsulfanylphenyl)propanoic acid
CID 117370022
2-amino-3-(2-fluoro-5-methoxycarbonyl-4-methylphenyl)propanoic acid
CID 117390645
2-amino-3-(2,4-difluoro-5-propan-2-ylphenyl)propanoic acid
CID 117359429
2-amino-3-(5-fluoro-2,4-dimethylphenyl)propanoic acid
CID 84781647
2-amino-3-(2-fluoro-5-hydroxyphenyl)propanoic acid
CID 14211589
(2S)-2-amino-3-(2-fluoro-5-iodophenyl)propanoic acid
CID 130612428

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(7-fluoro-1-hydroxy-3,4-dihydro-2,5,1-benzodioxaborepin-8-yl)propanoic acid?
The IUPAC name of 2-amino-3-(7-fluoro-1-hydroxy-3,4-dihydro-2,5,1-benzodioxaborepin-8-yl)propanoic acid (CID 177167869) is 2-amino-3-(7-fluoro-1-hydroxy-3,4-dihydro-2,5,1-benzodioxaborepin-8-yl)propanoic acid.
What is the SMILES notation for 2-amino-3-(7-fluoro-1-hydroxy-3,4-dihydro-2,5,1-benzodioxaborepin-8-yl)propanoic acid?
The canonical SMILES for 2-amino-3-(7-fluoro-1-hydroxy-3,4-dihydro-2,5,1-benzodioxaborepin-8-yl)propanoic acid is NC(Cc1cc2c(cc1F)OCCOB2O)C(=O)O.
What is the InChIKey of 2-amino-3-(7-fluoro-1-hydroxy-3,4-dihydro-2,5,1-benzodioxaborepin-8-yl)propanoic acid?
The InChIKey is CDFXWYXANQJYNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BFNO5/c13-8-5-10-7(12(17)19-2-1-18-10)3-6(8)4-9(14)11(15)16/h3,5,9,17H,1-2,4,14H2,(H,15,16).
What are the key properties of 2-amino-3-(7-fluoro-1-hydroxy-3,4-dihydro-2,5,1-benzodioxaborepin-8-yl)propanoic acid?
2-amino-3-(7-fluoro-1-hydroxy-3,4-dihydro-2,5,1-benzodioxaborepin-8-yl)propanoic acid has a molecular weight of 269.04 g/mol, XLogP of -1.12, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(7-fluoro-1-hydroxy-3,4-dihydro-2,5,1-benzodioxaborepin-8-yl)propanoic acid is sourced from PubChem (CID 177167869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).