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

C13H19BN2O3 — CID 10515590

IUPAC[(2R)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidin-2-yl]boronic acid
SMILESN[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1B(O)O
InChIInChI=1S/C13H19BN2O3/c15-11(9-10-5-2-1-3-6-10)13(17)16-8-4-7-12(16)14(18)19/h1-3,5-6,11-12,18-19H,4,7-9,15H2/t11-,12-/m0/s1
InChIKeyBMCGYCXNUMDZSH-RYUDHWBXSA-N
MW262.12 g/mol
LogP-0.44
Rot. Bonds4

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

[(2R)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidin-2-yl]boronic acid (PubChem CID 10515590) has the molecular formula C13H19BN2O3 and a molecular weight of 262.12 g/mol. Its IUPAC name is [(2R)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidin-2-yl]boronic acid.

Molecular Properties

Compound Name[(2R)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidin-2-yl]boronic acid
PubChem CID10515590
Molecular FormulaC13H19BN2O3
Molecular Weight262.12 g/mol
Exact Mass262.15
IUPAC Name[(2R)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidin-2-yl]boronic acid
SMILESN[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1B(O)O
InChIInChI=1S/C13H19BN2O3/c15-11(9-10-5-2-1-3-6-10)13(17)16-8-4-7-12(16)14(18)19/h1-3,5-6,11-12,18-19H,4,7-9,15H2/t11-,12-/m0/s1
InChIKeyBMCGYCXNUMDZSH-RYUDHWBXSA-N
XLogP-0.44
TPSA86.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.12
LogP ≤ 5-0.44
H-Bond Donors ≤ 53
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 [(2R)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidin-2-yl]boronic acid?
The IUPAC name of [(2R)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidin-2-yl]boronic acid (CID 10515590) is [(2R)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidin-2-yl]boronic acid.
What is the SMILES notation for [(2R)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidin-2-yl]boronic acid?
The canonical SMILES for [(2R)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidin-2-yl]boronic acid is N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1B(O)O.
What is the InChIKey of [(2R)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidin-2-yl]boronic acid?
The InChIKey is BMCGYCXNUMDZSH-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H19BN2O3/c15-11(9-10-5-2-1-3-6-10)13(17)16-8-4-7-12(16)14(18)19/h1-3,5-6,11-12,18-19H,4,7-9,15H2/t11-,12-/m0/s1.
What are the key properties of [(2R)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidin-2-yl]boronic acid?
[(2R)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidin-2-yl]boronic acid has a molecular weight of 262.12 g/mol, XLogP of -0.44, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidin-2-yl]boronic acid is sourced from PubChem (CID 10515590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).