bis(4-fluorophenyl)boranyl (2S)-2-amino-3-methylbutanoate

C17H18BF2NO2 — CID 177415346

IUPACbis(4-fluorophenyl)boranyl (2S)-2-amino-3-methylbutanoate
SMILESCC(C)[C@H](N)C(=O)OB(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C17H18BF2NO2/c1-11(2)16(21)17(22)23-18(12-3-7-14(19)8-4-12)13-5-9-15(20)10-6-13/h3-11,16H,21H2,1-2H3/t16-/m0/s1
InChIKeyWGFGCZVPODUICA-INIZCTEOSA-N
MW317.14 g/mol
LogP1.60
Rot. Bonds5

About bis(4-fluorophenyl)boranyl (2S)-2-amino-3-methylbutanoate

bis(4-fluorophenyl)boranyl (2S)-2-amino-3-methylbutanoate (PubChem CID 177415346) has the molecular formula C17H18BF2NO2 and a molecular weight of 317.14 g/mol. Its IUPAC name is bis(4-fluorophenyl)boranyl (2S)-2-amino-3-methylbutanoate.

Molecular Properties

Compound Namebis(4-fluorophenyl)boranyl (2S)-2-amino-3-methylbutanoate
PubChem CID177415346
Molecular FormulaC17H18BF2NO2
Molecular Weight317.14 g/mol
Exact Mass317.14
IUPAC Namebis(4-fluorophenyl)boranyl (2S)-2-amino-3-methylbutanoate
SMILESCC(C)[C@H](N)C(=O)OB(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C17H18BF2NO2/c1-11(2)16(21)17(22)23-18(12-3-7-14(19)8-4-12)13-5-9-15(20)10-6-13/h3-11,16H,21H2,1-2H3/t16-/m0/s1
InChIKeyWGFGCZVPODUICA-INIZCTEOSA-N
XLogP1.60
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.14
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(4-fluorophenyl)boranyl (2S)-2-amino-3-methylbutanoate?
The IUPAC name of bis(4-fluorophenyl)boranyl (2S)-2-amino-3-methylbutanoate (CID 177415346) is bis(4-fluorophenyl)boranyl (2S)-2-amino-3-methylbutanoate.
What is the SMILES notation for bis(4-fluorophenyl)boranyl (2S)-2-amino-3-methylbutanoate?
The canonical SMILES for bis(4-fluorophenyl)boranyl (2S)-2-amino-3-methylbutanoate is CC(C)[C@H](N)C(=O)OB(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of bis(4-fluorophenyl)boranyl (2S)-2-amino-3-methylbutanoate?
The InChIKey is WGFGCZVPODUICA-INIZCTEOSA-N. The full InChI is InChI=1S/C17H18BF2NO2/c1-11(2)16(21)17(22)23-18(12-3-7-14(19)8-4-12)13-5-9-15(20)10-6-13/h3-11,16H,21H2,1-2H3/t16-/m0/s1.
What are the key properties of bis(4-fluorophenyl)boranyl (2S)-2-amino-3-methylbutanoate?
bis(4-fluorophenyl)boranyl (2S)-2-amino-3-methylbutanoate has a molecular weight of 317.14 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-fluorophenyl)boranyl (2S)-2-amino-3-methylbutanoate is sourced from PubChem (CID 177415346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).