[(2R)-1-[(2R)-2-(pyridine-4-carbonylamino)propanoyl]pyrrolidin-2-yl]boronic acid

C13H18BN3O4 — CID 71655266

IUPAC[(2R)-1-[(2R)-2-(pyridine-4-carbonylamino)propanoyl]pyrrolidin-2-yl]boronic acid
SMILESC[C@@H](NC(=O)c1ccncc1)C(=O)N1CCC[C@H]1B(O)O
InChIInChI=1S/C13H18BN3O4/c1-9(16-12(18)10-4-6-15-7-5-10)13(19)17-8-2-3-11(17)14(20)21/h4-7,9,11,20-21H,2-3,8H2,1H3,(H,16,18)/t9-,11+/m1/s1
InChIKeyDRBWRJPFNOBNIO-KOLCDFICSA-N
MW291.12 g/mol
LogP-0.80
Rot. Bonds4

About [(2R)-1-[(2R)-2-(pyridine-4-carbonylamino)propanoyl]pyrrolidin-2-yl]boronic acid

[(2R)-1-[(2R)-2-(pyridine-4-carbonylamino)propanoyl]pyrrolidin-2-yl]boronic acid (PubChem CID 71655266) has the molecular formula C13H18BN3O4 and a molecular weight of 291.12 g/mol. Its IUPAC name is [(2R)-1-[(2R)-2-(pyridine-4-carbonylamino)propanoyl]pyrrolidin-2-yl]boronic acid.

Molecular Properties

Compound Name[(2R)-1-[(2R)-2-(pyridine-4-carbonylamino)propanoyl]pyrrolidin-2-yl]boronic acid
PubChem CID71655266
Molecular FormulaC13H18BN3O4
Molecular Weight291.12 g/mol
Exact Mass291.14
IUPAC Name[(2R)-1-[(2R)-2-(pyridine-4-carbonylamino)propanoyl]pyrrolidin-2-yl]boronic acid
SMILESC[C@@H](NC(=O)c1ccncc1)C(=O)N1CCC[C@H]1B(O)O
InChIInChI=1S/C13H18BN3O4/c1-9(16-12(18)10-4-6-15-7-5-10)13(19)17-8-2-3-11(17)14(20)21/h4-7,9,11,20-21H,2-3,8H2,1H3,(H,16,18)/t9-,11+/m1/s1
InChIKeyDRBWRJPFNOBNIO-KOLCDFICSA-N
XLogP-0.80
TPSA102.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.12
LogP ≤ 5-0.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[(2R)-2-(pyridine-4-carbonylamino)propanoyl]pyrrolidin-2-yl]boronic acid?
The IUPAC name of [(2R)-1-[(2R)-2-(pyridine-4-carbonylamino)propanoyl]pyrrolidin-2-yl]boronic acid (CID 71655266) is [(2R)-1-[(2R)-2-(pyridine-4-carbonylamino)propanoyl]pyrrolidin-2-yl]boronic acid.
What is the SMILES notation for [(2R)-1-[(2R)-2-(pyridine-4-carbonylamino)propanoyl]pyrrolidin-2-yl]boronic acid?
The canonical SMILES for [(2R)-1-[(2R)-2-(pyridine-4-carbonylamino)propanoyl]pyrrolidin-2-yl]boronic acid is C[C@@H](NC(=O)c1ccncc1)C(=O)N1CCC[C@H]1B(O)O.
What is the InChIKey of [(2R)-1-[(2R)-2-(pyridine-4-carbonylamino)propanoyl]pyrrolidin-2-yl]boronic acid?
The InChIKey is DRBWRJPFNOBNIO-KOLCDFICSA-N. The full InChI is InChI=1S/C13H18BN3O4/c1-9(16-12(18)10-4-6-15-7-5-10)13(19)17-8-2-3-11(17)14(20)21/h4-7,9,11,20-21H,2-3,8H2,1H3,(H,16,18)/t9-,11+/m1/s1.
What are the key properties of [(2R)-1-[(2R)-2-(pyridine-4-carbonylamino)propanoyl]pyrrolidin-2-yl]boronic acid?
[(2R)-1-[(2R)-2-(pyridine-4-carbonylamino)propanoyl]pyrrolidin-2-yl]boronic acid has a molecular weight of 291.12 g/mol, XLogP of -0.80, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(2R)-2-(pyridine-4-carbonylamino)propanoyl]pyrrolidin-2-yl]boronic acid is sourced from PubChem (CID 71655266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).