[1-(2-acetamidoacetyl)pyrrolidin-2-yl]boronic acid

C8H15BN2O4 — CID 15951835

IUPAC[1-(2-acetamidoacetyl)pyrrolidin-2-yl]boronic acid
SMILESCC(=O)NCC(=O)N1CCCC1B(O)O
InChIInChI=1S/C8H15BN2O4/c1-6(12)10-5-8(13)11-4-2-3-7(11)9(14)15/h7,14-15H,2-5H2,1H3,(H,10,12)
InChIKeyUUOZISWTWURDGU-UHFFFAOYSA-N
MW214.03 g/mol
LogP-1.87
Rot. Bonds3

About [1-(2-acetamidoacetyl)pyrrolidin-2-yl]boronic acid

[1-(2-acetamidoacetyl)pyrrolidin-2-yl]boronic acid (PubChem CID 15951835) has the molecular formula C8H15BN2O4 and a molecular weight of 214.03 g/mol. Its IUPAC name is [1-(2-acetamidoacetyl)pyrrolidin-2-yl]boronic acid.

Molecular Properties

Compound Name[1-(2-acetamidoacetyl)pyrrolidin-2-yl]boronic acid
PubChem CID15951835
Molecular FormulaC8H15BN2O4
Molecular Weight214.03 g/mol
Exact Mass214.11
IUPAC Name[1-(2-acetamidoacetyl)pyrrolidin-2-yl]boronic acid
SMILESCC(=O)NCC(=O)N1CCCC1B(O)O
InChIInChI=1S/C8H15BN2O4/c1-6(12)10-5-8(13)11-4-2-3-7(11)9(14)15/h7,14-15H,2-5H2,1H3,(H,10,12)
InChIKeyUUOZISWTWURDGU-UHFFFAOYSA-N
XLogP-1.87
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.03
LogP ≤ 5-1.87
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 [1-(2-acetamidoacetyl)pyrrolidin-2-yl]boronic acid?
The IUPAC name of [1-(2-acetamidoacetyl)pyrrolidin-2-yl]boronic acid (CID 15951835) is [1-(2-acetamidoacetyl)pyrrolidin-2-yl]boronic acid.
What is the SMILES notation for [1-(2-acetamidoacetyl)pyrrolidin-2-yl]boronic acid?
The canonical SMILES for [1-(2-acetamidoacetyl)pyrrolidin-2-yl]boronic acid is CC(=O)NCC(=O)N1CCCC1B(O)O.
What is the InChIKey of [1-(2-acetamidoacetyl)pyrrolidin-2-yl]boronic acid?
The InChIKey is UUOZISWTWURDGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15BN2O4/c1-6(12)10-5-8(13)11-4-2-3-7(11)9(14)15/h7,14-15H,2-5H2,1H3,(H,10,12).
What are the key properties of [1-(2-acetamidoacetyl)pyrrolidin-2-yl]boronic acid?
[1-(2-acetamidoacetyl)pyrrolidin-2-yl]boronic acid has a molecular weight of 214.03 g/mol, XLogP of -1.87, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-acetamidoacetyl)pyrrolidin-2-yl]boronic acid is sourced from PubChem (CID 15951835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).