[(2R)-1-[(3S)-2-amino-3-fluorobutanoyl]pyrrolidin-2-yl]boronic acid

C8H16BFN2O3 — CID 171429235

IUPAC[(2R)-1-[(3S)-2-amino-3-fluorobutanoyl]pyrrolidin-2-yl]boronic acid
SMILESC[C@H](F)C(N)C(=O)N1CCC[C@H]1B(O)O
InChIInChI=1S/C8H16BFN2O3/c1-5(10)7(11)8(13)12-4-2-3-6(12)9(14)15/h5-7,14-15H,2-4,11H2,1H3/t5-,6-,7?/m0/s1
InChIKeyAPHDVQDFRBDPFC-WABBHOIFSA-N
MW218.04 g/mol
LogP-1.33
Rot. Bonds3

About [(2R)-1-[(3S)-2-amino-3-fluorobutanoyl]pyrrolidin-2-yl]boronic acid

[(2R)-1-[(3S)-2-amino-3-fluorobutanoyl]pyrrolidin-2-yl]boronic acid (PubChem CID 171429235) has the molecular formula C8H16BFN2O3 and a molecular weight of 218.04 g/mol. Its IUPAC name is [(2R)-1-[(3S)-2-amino-3-fluorobutanoyl]pyrrolidin-2-yl]boronic acid.

Molecular Properties

Compound Name[(2R)-1-[(3S)-2-amino-3-fluorobutanoyl]pyrrolidin-2-yl]boronic acid
PubChem CID171429235
Molecular FormulaC8H16BFN2O3
Molecular Weight218.04 g/mol
Exact Mass218.12
IUPAC Name[(2R)-1-[(3S)-2-amino-3-fluorobutanoyl]pyrrolidin-2-yl]boronic acid
SMILESC[C@H](F)C(N)C(=O)N1CCC[C@H]1B(O)O
InChIInChI=1S/C8H16BFN2O3/c1-5(10)7(11)8(13)12-4-2-3-6(12)9(14)15/h5-7,14-15H,2-4,11H2,1H3/t5-,6-,7?/m0/s1
InChIKeyAPHDVQDFRBDPFC-WABBHOIFSA-N
XLogP-1.33
TPSA86.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.04
LogP ≤ 5-1.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[1-(2-aminopentanoyl)pyrrolidin-2-yl]boronic acid
CID 59336843
[1-[2-amino-2-(1-methylcyclopropyl)acetyl]pyrrolidin-2-yl]boronic acid
CID 142450590
[(2R)-1-[(2S)-2-amino-3-cyclopropylpropanoyl]pyrrolidin-2-yl]boronic acid
CID 24804309
[1-[2-amino-2-(1-methylcyclohexyl)acetyl]pyrrolidin-2-yl]boronic acid
CID 142450579
[(2R)-1-[(2S)-2-(cyclopentylamino)propanoyl]pyrrolidin-2-yl]boronic acid
CID 11368811
[1-(2-ethylpentanoyl)pyrrolidin-2-yl]boronic acid
CID 143049678
[1-(2-methylpropanoyl)pyrrolidin-2-yl]-N-oxoboronamidic acid
CID 143532560
[1-[(2R)-2-(ethylcarbamoylamino)-3-methylbutanoyl]pyrrolidin-2-yl]boronic acid
CID 66777084
[1-(cyclohexanecarbonyl)pyrrolidin-2-yl]boronic acid
CID 143049707
(2S)-1-(2-amino-3-methylbutanoyl)pyrrolidine-2-carboxylic acid
CID 12919066
(2S)-1-(2-amino-3-methylbutanoyl)pyrrolidine-2-carboxamide
CID 177223848
(2R)-2-amino-1-[2-(hydroxymethyl)pyrrolidin-1-yl]-3-methylbutan-1-one
CID 79013261

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(3S)-2-amino-3-fluorobutanoyl]pyrrolidin-2-yl]boronic acid?
The IUPAC name of [(2R)-1-[(3S)-2-amino-3-fluorobutanoyl]pyrrolidin-2-yl]boronic acid (CID 171429235) is [(2R)-1-[(3S)-2-amino-3-fluorobutanoyl]pyrrolidin-2-yl]boronic acid.
What is the SMILES notation for [(2R)-1-[(3S)-2-amino-3-fluorobutanoyl]pyrrolidin-2-yl]boronic acid?
The canonical SMILES for [(2R)-1-[(3S)-2-amino-3-fluorobutanoyl]pyrrolidin-2-yl]boronic acid is C[C@H](F)C(N)C(=O)N1CCC[C@H]1B(O)O.
What is the InChIKey of [(2R)-1-[(3S)-2-amino-3-fluorobutanoyl]pyrrolidin-2-yl]boronic acid?
The InChIKey is APHDVQDFRBDPFC-WABBHOIFSA-N. The full InChI is InChI=1S/C8H16BFN2O3/c1-5(10)7(11)8(13)12-4-2-3-6(12)9(14)15/h5-7,14-15H,2-4,11H2,1H3/t5-,6-,7?/m0/s1.
What are the key properties of [(2R)-1-[(3S)-2-amino-3-fluorobutanoyl]pyrrolidin-2-yl]boronic acid?
[(2R)-1-[(3S)-2-amino-3-fluorobutanoyl]pyrrolidin-2-yl]boronic acid has a molecular weight of 218.04 g/mol, XLogP of -1.33, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(3S)-2-amino-3-fluorobutanoyl]pyrrolidin-2-yl]boronic acid is sourced from PubChem (CID 171429235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).