bis(4-fluorophenyl)boranyl (2S,3R)-2-amino-3-hydroxybutanoate

C16H16BF2NO3 — CID 177387131

IUPACbis(4-fluorophenyl)boranyl (2S,3R)-2-amino-3-hydroxybutanoate
SMILESC[C@@H](O)[C@H](N)C(=O)OB(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C16H16BF2NO3/c1-10(21)15(20)16(22)23-17(11-2-6-13(18)7-3-11)12-4-8-14(19)9-5-12/h2-10,15,21H,20H2,1H3/t10-,15+/m1/s1
InChIKeyMJQGVUWBTQACAH-BMIGLBTASA-N
MW319.12 g/mol
LogP0.32
Rot. Bonds5

About bis(4-fluorophenyl)boranyl (2S,3R)-2-amino-3-hydroxybutanoate

bis(4-fluorophenyl)boranyl (2S,3R)-2-amino-3-hydroxybutanoate (PubChem CID 177387131) has the molecular formula C16H16BF2NO3 and a molecular weight of 319.12 g/mol. Its IUPAC name is bis(4-fluorophenyl)boranyl (2S,3R)-2-amino-3-hydroxybutanoate.

Molecular Properties

Compound Namebis(4-fluorophenyl)boranyl (2S,3R)-2-amino-3-hydroxybutanoate
PubChem CID177387131
Molecular FormulaC16H16BF2NO3
Molecular Weight319.12 g/mol
Exact Mass319.12
IUPAC Namebis(4-fluorophenyl)boranyl (2S,3R)-2-amino-3-hydroxybutanoate
SMILESC[C@@H](O)[C@H](N)C(=O)OB(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C16H16BF2NO3/c1-10(21)15(20)16(22)23-17(11-2-6-13(18)7-3-11)12-4-8-14(19)9-5-12/h2-10,15,21H,20H2,1H3/t10-,15+/m1/s1
InChIKeyMJQGVUWBTQACAH-BMIGLBTASA-N
XLogP0.32
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.12
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4S)-4-(hydroxymethyl)-2,2-diphenyl-1-oxa-3-azonia-2-boranuidacyclopentan-5-one
CID 16220361
(2S,3R)-2-amino-3-[tert-butyl(diphenyl)silyl]oxybutanoic acid
CID 10981189
diphenylboranyl (2S)-2-amino-3-hydroxypropanoate
CID 99738136
diphenylboranyl (2S)-2-amino-3-hydroxybutanoate
CID 134867320
bis(4-fluorophenyl)boranyl (2S)-2-amino-3-methylbutanoate
CID 177415346
bis(4-fluorophenyl)boranyl (2S)-2-amino-3-hydroxypropanoate
CID 177422002
Diphenylboranyl 2-amino-3-hydroxypropanoate
CID 15607056
Diphenylboranyl 2-amino-3-hydroxybutanoate
CID 15607057
2-Amino-3-hydroxybutanoic acid;benzene
CID 22614376
4-(Hydroxymethyl)-2,2-diphenyl-1-oxa-3-azonia-2-boranuidacyclopentan-5-one
CID 58414190
2-Amino-3-[tert-butyl(diphenyl)silyl]oxybutanoic acid
CID 85354447
[tert-butyl(diphenyl)silyl] (2R,3R)-2-amino-3-hydroxybutanoate
CID 123502063

Frequently Asked Questions

What is the IUPAC name of bis(4-fluorophenyl)boranyl (2S,3R)-2-amino-3-hydroxybutanoate?
The IUPAC name of bis(4-fluorophenyl)boranyl (2S,3R)-2-amino-3-hydroxybutanoate (CID 177387131) is bis(4-fluorophenyl)boranyl (2S,3R)-2-amino-3-hydroxybutanoate.
What is the SMILES notation for bis(4-fluorophenyl)boranyl (2S,3R)-2-amino-3-hydroxybutanoate?
The canonical SMILES for bis(4-fluorophenyl)boranyl (2S,3R)-2-amino-3-hydroxybutanoate is C[C@@H](O)[C@H](N)C(=O)OB(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of bis(4-fluorophenyl)boranyl (2S,3R)-2-amino-3-hydroxybutanoate?
The InChIKey is MJQGVUWBTQACAH-BMIGLBTASA-N. The full InChI is InChI=1S/C16H16BF2NO3/c1-10(21)15(20)16(22)23-17(11-2-6-13(18)7-3-11)12-4-8-14(19)9-5-12/h2-10,15,21H,20H2,1H3/t10-,15+/m1/s1.
What are the key properties of bis(4-fluorophenyl)boranyl (2S,3R)-2-amino-3-hydroxybutanoate?
bis(4-fluorophenyl)boranyl (2S,3R)-2-amino-3-hydroxybutanoate has a molecular weight of 319.12 g/mol, XLogP of 0.32, 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,3R)-2-amino-3-hydroxybutanoate is sourced from PubChem (CID 177387131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).