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

C15H14BF2NO3 — CID 177422002

IUPACbis(4-fluorophenyl)boranyl (2S)-2-amino-3-hydroxypropanoate
SMILESN[C@@H](CO)C(=O)OB(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C15H14BF2NO3/c17-12-5-1-10(2-6-12)16(22-15(21)14(19)9-20)11-3-7-13(18)8-4-11/h1-8,14,20H,9,19H2/t14-/m0/s1
InChIKeyVKSLKFZTPHKLAK-AWEZNQCLSA-N
MW305.09 g/mol
LogP-0.07
Rot. Bonds5

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

bis(4-fluorophenyl)boranyl (2S)-2-amino-3-hydroxypropanoate (PubChem CID 177422002) has the molecular formula C15H14BF2NO3 and a molecular weight of 305.09 g/mol. Its IUPAC name is bis(4-fluorophenyl)boranyl (2S)-2-amino-3-hydroxypropanoate.

Molecular Properties

Compound Namebis(4-fluorophenyl)boranyl (2S)-2-amino-3-hydroxypropanoate
PubChem CID177422002
Molecular FormulaC15H14BF2NO3
Molecular Weight305.09 g/mol
Exact Mass305.10
IUPAC Namebis(4-fluorophenyl)boranyl (2S)-2-amino-3-hydroxypropanoate
SMILESN[C@@H](CO)C(=O)OB(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C15H14BF2NO3/c17-12-5-1-10(2-6-12)16(22-15(21)14(19)9-20)11-3-7-13(18)8-4-11/h1-8,14,20H,9,19H2/t14-/m0/s1
InChIKeyVKSLKFZTPHKLAK-AWEZNQCLSA-N
XLogP-0.07
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.09
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-hydroxypropanoate?
The IUPAC name of bis(4-fluorophenyl)boranyl (2S)-2-amino-3-hydroxypropanoate (CID 177422002) is bis(4-fluorophenyl)boranyl (2S)-2-amino-3-hydroxypropanoate.
What is the SMILES notation for bis(4-fluorophenyl)boranyl (2S)-2-amino-3-hydroxypropanoate?
The canonical SMILES for bis(4-fluorophenyl)boranyl (2S)-2-amino-3-hydroxypropanoate is N[C@@H](CO)C(=O)OB(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of bis(4-fluorophenyl)boranyl (2S)-2-amino-3-hydroxypropanoate?
The InChIKey is VKSLKFZTPHKLAK-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H14BF2NO3/c17-12-5-1-10(2-6-12)16(22-15(21)14(19)9-20)11-3-7-13(18)8-4-11/h1-8,14,20H,9,19H2/t14-/m0/s1.
What are the key properties of bis(4-fluorophenyl)boranyl (2S)-2-amino-3-hydroxypropanoate?
bis(4-fluorophenyl)boranyl (2S)-2-amino-3-hydroxypropanoate has a molecular weight of 305.09 g/mol, XLogP of -0.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-fluorophenyl)boranyl (2S)-2-amino-3-hydroxypropanoate is sourced from PubChem (CID 177422002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).