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

C8H15BN2O4 — CID 102176419

IUPAC[(2S)-1-(2-acetamidoacetyl)pyrrolidin-2-yl]boronic acid
SMILESCC(=O)NCC(=O)N1CCC[C@@H]1B(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)/t7-/m1/s1
InChIKeyUUOZISWTWURDGU-SSDOTTSWSA-N
MW214.03 g/mol
LogP-1.87
Rot. Bonds3

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

[(2S)-1-(2-acetamidoacetyl)pyrrolidin-2-yl]boronic acid (PubChem CID 102176419) has the molecular formula C8H15BN2O4 and a molecular weight of 214.03 g/mol. Its IUPAC name is [(2S)-1-(2-acetamidoacetyl)pyrrolidin-2-yl]boronic acid.

Molecular Properties

Compound Name[(2S)-1-(2-acetamidoacetyl)pyrrolidin-2-yl]boronic acid
PubChem CID102176419
Molecular FormulaC8H15BN2O4
Molecular Weight214.03 g/mol
Exact Mass214.11
IUPAC Name[(2S)-1-(2-acetamidoacetyl)pyrrolidin-2-yl]boronic acid
SMILESCC(=O)NCC(=O)N1CCC[C@@H]1B(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)/t7-/m1/s1
InChIKeyUUOZISWTWURDGU-SSDOTTSWSA-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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Related Compounds

Ala-boroPro
CID 10149048
(R)-1-(2-aminoacetyl)pyrrolidin-2-ylboronic acid
CID 10607286
[(2R)-1-[(2S)-2-aminobutanoyl]pyrrolidin-2-yl]boronic acid
CID 10584166
((R)-1-(D-alanyl)pyrrolidin-2-yl)boronic acid
CID 44403412
(R)-(1-(2-Acetamidoacetyl)pyrrolidin-2-yl)boronic acid
CID 11579395
2-Cyclopropylamino-1-pyrrolidin-1-yl--2-borandihydroxy-ethanone
CID 44403391
2-Cyclobutylamino-1-pyrrolidin-1-yl--2-borandihydroxy-ethanone
CID 44403392
(R)-1-((R)-2-acetamidopropanoyl)pyrrolidin-2-ylboronic acid
CID 44418250
(R)-1-(2-pivalamidoacetyl)pyrrolidin-2-ylboronic acid
CID 15951928
(R)-1-(2-isobutyramidoacetyl)pyrrolidin-2-ylboronic acid
CID 44418230
(R)-1-(2-(N-methylacetamido)acetyl)pyrrolidin-2-ylboronic acid
CID 44418240
[(2R)-1-[(2S)-2-aminopropanoyl]-4-oxopyrrolidin-2-yl]boronic acid
CID 70684349

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-acetamidoacetyl)pyrrolidin-2-yl]boronic acid?
The IUPAC name of [(2S)-1-(2-acetamidoacetyl)pyrrolidin-2-yl]boronic acid (CID 102176419) is [(2S)-1-(2-acetamidoacetyl)pyrrolidin-2-yl]boronic acid.
What is the SMILES notation for [(2S)-1-(2-acetamidoacetyl)pyrrolidin-2-yl]boronic acid?
The canonical SMILES for [(2S)-1-(2-acetamidoacetyl)pyrrolidin-2-yl]boronic acid is CC(=O)NCC(=O)N1CCC[C@@H]1B(O)O.
What is the InChIKey of [(2S)-1-(2-acetamidoacetyl)pyrrolidin-2-yl]boronic acid?
The InChIKey is UUOZISWTWURDGU-SSDOTTSWSA-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)/t7-/m1/s1.
What are the key properties of [(2S)-1-(2-acetamidoacetyl)pyrrolidin-2-yl]boronic acid?
[(2S)-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 [(2S)-1-(2-acetamidoacetyl)pyrrolidin-2-yl]boronic acid is sourced from PubChem (CID 102176419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).