3-fluoro-4-hydroxy-3-[3-[hydroxy(methyl)boranyl]propyl]pyrrolidine-2-carboxylic acid

C9H17BFNO4 — CID 158683088

IUPAC3-fluoro-4-hydroxy-3-[3-[hydroxy(methyl)boranyl]propyl]pyrrolidine-2-carboxylic acid
SMILESCB(O)CCCC1(F)C(O)CNC1C(=O)O
InChIInChI=1S/C9H17BFNO4/c1-10(16)4-2-3-9(11)6(13)5-12-7(9)8(14)15/h6-7,12-13,16H,2-5H2,1H3,(H,14,15)
InChIKeyVVBOITSWSZZNNY-UHFFFAOYSA-N
MW233.05 g/mol
LogP-0.49
Rot. Bonds5

About 3-fluoro-4-hydroxy-3-[3-[hydroxy(methyl)boranyl]propyl]pyrrolidine-2-carboxylic acid

3-fluoro-4-hydroxy-3-[3-[hydroxy(methyl)boranyl]propyl]pyrrolidine-2-carboxylic acid (PubChem CID 158683088) has the molecular formula C9H17BFNO4 and a molecular weight of 233.05 g/mol. Its IUPAC name is 3-fluoro-4-hydroxy-3-[3-[hydroxy(methyl)boranyl]propyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name3-fluoro-4-hydroxy-3-[3-[hydroxy(methyl)boranyl]propyl]pyrrolidine-2-carboxylic acid
PubChem CID158683088
Molecular FormulaC9H17BFNO4
Molecular Weight233.05 g/mol
Exact Mass233.12
IUPAC Name3-fluoro-4-hydroxy-3-[3-[hydroxy(methyl)boranyl]propyl]pyrrolidine-2-carboxylic acid
SMILESCB(O)CCCC1(F)C(O)CNC1C(=O)O
InChIInChI=1S/C9H17BFNO4/c1-10(16)4-2-3-9(11)6(13)5-12-7(9)8(14)15/h6-7,12-13,16H,2-5H2,1H3,(H,14,15)
InChIKeyVVBOITSWSZZNNY-UHFFFAOYSA-N
XLogP-0.49
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.05
LogP ≤ 5-0.49
H-Bond Donors ≤ 54
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 3-fluoro-4-hydroxy-3-[3-[hydroxy(methyl)boranyl]propyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 3-fluoro-4-hydroxy-3-[3-[hydroxy(methyl)boranyl]propyl]pyrrolidine-2-carboxylic acid (CID 158683088) is 3-fluoro-4-hydroxy-3-[3-[hydroxy(methyl)boranyl]propyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 3-fluoro-4-hydroxy-3-[3-[hydroxy(methyl)boranyl]propyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 3-fluoro-4-hydroxy-3-[3-[hydroxy(methyl)boranyl]propyl]pyrrolidine-2-carboxylic acid is CB(O)CCCC1(F)C(O)CNC1C(=O)O.
What is the InChIKey of 3-fluoro-4-hydroxy-3-[3-[hydroxy(methyl)boranyl]propyl]pyrrolidine-2-carboxylic acid?
The InChIKey is VVBOITSWSZZNNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17BFNO4/c1-10(16)4-2-3-9(11)6(13)5-12-7(9)8(14)15/h6-7,12-13,16H,2-5H2,1H3,(H,14,15).
What are the key properties of 3-fluoro-4-hydroxy-3-[3-[hydroxy(methyl)boranyl]propyl]pyrrolidine-2-carboxylic acid?
3-fluoro-4-hydroxy-3-[3-[hydroxy(methyl)boranyl]propyl]pyrrolidine-2-carboxylic acid has a molecular weight of 233.05 g/mol, XLogP of -0.49, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-hydroxy-3-[3-[hydroxy(methyl)boranyl]propyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 158683088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).