[(2R)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]boronic acid

C13H19BN2O4 — CID 10564514

IUPAC[(2R)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]boronic acid
SMILESN[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1B(O)O
InChIInChI=1S/C13H19BN2O4/c15-11(8-9-3-5-10(17)6-4-9)13(18)16-7-1-2-12(16)14(19)20/h3-6,11-12,17,19-20H,1-2,7-8,15H2/t11-,12-/m0/s1
InChIKeyLYHLWGWZZIJGKK-RYUDHWBXSA-N
MW278.12 g/mol
LogP-0.74
Rot. Bonds4

About [(2R)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]boronic acid

[(2R)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]boronic acid (PubChem CID 10564514) has the molecular formula C13H19BN2O4 and a molecular weight of 278.12 g/mol. Its IUPAC name is [(2R)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]boronic acid.

Molecular Properties

Compound Name[(2R)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]boronic acid
PubChem CID10564514
Molecular FormulaC13H19BN2O4
Molecular Weight278.12 g/mol
Exact Mass278.14
IUPAC Name[(2R)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]boronic acid
SMILESN[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1B(O)O
InChIInChI=1S/C13H19BN2O4/c15-11(8-9-3-5-10(17)6-4-9)13(18)16-7-1-2-12(16)14(19)20/h3-6,11-12,17,19-20H,1-2,7-8,15H2/t11-,12-/m0/s1
InChIKeyLYHLWGWZZIJGKK-RYUDHWBXSA-N
XLogP-0.74
TPSA107.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.12
LogP ≤ 5-0.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2R)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]boronic acid?
The IUPAC name of [(2R)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]boronic acid (CID 10564514) is [(2R)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]boronic acid.
What is the SMILES notation for [(2R)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]boronic acid?
The canonical SMILES for [(2R)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]boronic acid is N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1B(O)O.
What is the InChIKey of [(2R)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]boronic acid?
The InChIKey is LYHLWGWZZIJGKK-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H19BN2O4/c15-11(8-9-3-5-10(17)6-4-9)13(18)16-7-1-2-12(16)14(19)20/h3-6,11-12,17,19-20H,1-2,7-8,15H2/t11-,12-/m0/s1.
What are the key properties of [(2R)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]boronic acid?
[(2R)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]boronic acid has a molecular weight of 278.12 g/mol, XLogP of -0.74, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]pyrrolidin-2-yl]boronic acid is sourced from PubChem (CID 10564514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).