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

C13H18BN3O4 — CID 78139880

IUPAC[1-[2-(pyridine-4-carbonylamino)propanoyl]pyrrolidin-2-yl]boronic acid
SMILESCC(NC(=O)c1ccncc1)C(=O)N1CCCC1B(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)
InChIKeyDRBWRJPFNOBNIO-UHFFFAOYSA-N
MW291.12 g/mol
LogP-0.80
Rot. Bonds4

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

[1-[2-(pyridine-4-carbonylamino)propanoyl]pyrrolidin-2-yl]boronic acid (PubChem CID 78139880) has the molecular formula C13H18BN3O4 and a molecular weight of 291.12 g/mol. Its IUPAC name is [1-[2-(pyridine-4-carbonylamino)propanoyl]pyrrolidin-2-yl]boronic acid.

Molecular Properties

Compound Name[1-[2-(pyridine-4-carbonylamino)propanoyl]pyrrolidin-2-yl]boronic acid
PubChem CID78139880
Molecular FormulaC13H18BN3O4
Molecular Weight291.12 g/mol
Exact Mass291.14
IUPAC Name[1-[2-(pyridine-4-carbonylamino)propanoyl]pyrrolidin-2-yl]boronic acid
SMILESCC(NC(=O)c1ccncc1)C(=O)N1CCCC1B(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)
InChIKeyDRBWRJPFNOBNIO-UHFFFAOYSA-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 [1-[2-(pyridine-4-carbonylamino)propanoyl]pyrrolidin-2-yl]boronic acid?
The IUPAC name of [1-[2-(pyridine-4-carbonylamino)propanoyl]pyrrolidin-2-yl]boronic acid (CID 78139880) is [1-[2-(pyridine-4-carbonylamino)propanoyl]pyrrolidin-2-yl]boronic acid.
What is the SMILES notation for [1-[2-(pyridine-4-carbonylamino)propanoyl]pyrrolidin-2-yl]boronic acid?
The canonical SMILES for [1-[2-(pyridine-4-carbonylamino)propanoyl]pyrrolidin-2-yl]boronic acid is CC(NC(=O)c1ccncc1)C(=O)N1CCCC1B(O)O.
What is the InChIKey of [1-[2-(pyridine-4-carbonylamino)propanoyl]pyrrolidin-2-yl]boronic acid?
The InChIKey is DRBWRJPFNOBNIO-UHFFFAOYSA-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).
What are the key properties of [1-[2-(pyridine-4-carbonylamino)propanoyl]pyrrolidin-2-yl]boronic acid?
[1-[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 [1-[2-(pyridine-4-carbonylamino)propanoyl]pyrrolidin-2-yl]boronic acid is sourced from PubChem (CID 78139880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).