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

C10H18BN3O5 — CID 15951536

IUPAC[1-[2-[(2-acetamidoacetyl)amino]acetyl]pyrrolidin-2-yl]boronic acid
SMILESCC(=O)NCC(=O)NCC(=O)N1CCCC1B(O)O
InChIInChI=1S/C10H18BN3O5/c1-7(15)12-5-9(16)13-6-10(17)14-4-2-3-8(14)11(18)19/h8,18-19H,2-6H2,1H3,(H,12,15)(H,13,16)
InChIKeyKDXAKATVSAHDLD-UHFFFAOYSA-N
MW271.08 g/mol
LogP-2.76
Rot. Bonds5

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

[1-[2-[(2-acetamidoacetyl)amino]acetyl]pyrrolidin-2-yl]boronic acid (PubChem CID 15951536) has the molecular formula C10H18BN3O5 and a molecular weight of 271.08 g/mol. Its IUPAC name is [1-[2-[(2-acetamidoacetyl)amino]acetyl]pyrrolidin-2-yl]boronic acid.

Molecular Properties

Compound Name[1-[2-[(2-acetamidoacetyl)amino]acetyl]pyrrolidin-2-yl]boronic acid
PubChem CID15951536
Molecular FormulaC10H18BN3O5
Molecular Weight271.08 g/mol
Exact Mass271.13
IUPAC Name[1-[2-[(2-acetamidoacetyl)amino]acetyl]pyrrolidin-2-yl]boronic acid
SMILESCC(=O)NCC(=O)NCC(=O)N1CCCC1B(O)O
InChIInChI=1S/C10H18BN3O5/c1-7(15)12-5-9(16)13-6-10(17)14-4-2-3-8(14)11(18)19/h8,18-19H,2-6H2,1H3,(H,12,15)(H,13,16)
InChIKeyKDXAKATVSAHDLD-UHFFFAOYSA-N
XLogP-2.76
TPSA118.97 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.08
LogP ≤ 5-2.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Dutogliptin
CID 11253490
(R)-1-(2-aminoacetyl)pyrrolidin-2-ylboronic acid
CID 10607286
[(2R)-1-[(2S)-2-aminobutanoyl]pyrrolidin-2-yl]boronic acid
CID 10584166
(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
2-Cyclopentylamino-1-pyrrolidin-1-yl--2-borandihydroxy-ethanone
CID 44403393
(R)-1-((R)-2-acetamidopropanoyl)pyrrolidin-2-ylboronic acid
CID 44418250
Ac-Gly-BoroPro
CID 102176419
(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

Frequently Asked Questions

What is the IUPAC name of [1-[2-[(2-acetamidoacetyl)amino]acetyl]pyrrolidin-2-yl]boronic acid?
The IUPAC name of [1-[2-[(2-acetamidoacetyl)amino]acetyl]pyrrolidin-2-yl]boronic acid (CID 15951536) is [1-[2-[(2-acetamidoacetyl)amino]acetyl]pyrrolidin-2-yl]boronic acid.
What is the SMILES notation for [1-[2-[(2-acetamidoacetyl)amino]acetyl]pyrrolidin-2-yl]boronic acid?
The canonical SMILES for [1-[2-[(2-acetamidoacetyl)amino]acetyl]pyrrolidin-2-yl]boronic acid is CC(=O)NCC(=O)NCC(=O)N1CCCC1B(O)O.
What is the InChIKey of [1-[2-[(2-acetamidoacetyl)amino]acetyl]pyrrolidin-2-yl]boronic acid?
The InChIKey is KDXAKATVSAHDLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18BN3O5/c1-7(15)12-5-9(16)13-6-10(17)14-4-2-3-8(14)11(18)19/h8,18-19H,2-6H2,1H3,(H,12,15)(H,13,16).
What are the key properties of [1-[2-[(2-acetamidoacetyl)amino]acetyl]pyrrolidin-2-yl]boronic acid?
[1-[2-[(2-acetamidoacetyl)amino]acetyl]pyrrolidin-2-yl]boronic acid has a molecular weight of 271.08 g/mol, XLogP of -2.76, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[(2-acetamidoacetyl)amino]acetyl]pyrrolidin-2-yl]boronic acid is sourced from PubChem (CID 15951536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).