[(2R)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]boronic acid

C11H21BN2O4 — CID 25132162

IUPAC[(2R)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]boronic acid
SMILESCC(=O)N[C@H](C(=O)N1CCC[C@H]1B(O)O)C(C)C
InChIInChI=1S/C11H21BN2O4/c1-7(2)10(13-8(3)15)11(16)14-6-4-5-9(14)12(17)18/h7,9-10,17-18H,4-6H2,1-3H3,(H,13,15)/t9-,10-/m0/s1
InChIKeyMSUFTSQCNKNUBM-UWVGGRQHSA-N
MW256.11 g/mol
LogP-0.85
Rot. Bonds4

About [(2R)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]boronic acid

[(2R)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]boronic acid (PubChem CID 25132162) has the molecular formula C11H21BN2O4 and a molecular weight of 256.11 g/mol. Its IUPAC name is [(2R)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]boronic acid.

Molecular Properties

Compound Name[(2R)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]boronic acid
PubChem CID25132162
Molecular FormulaC11H21BN2O4
Molecular Weight256.11 g/mol
Exact Mass256.16
IUPAC Name[(2R)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]boronic acid
SMILESCC(=O)N[C@H](C(=O)N1CCC[C@H]1B(O)O)C(C)C
InChIInChI=1S/C11H21BN2O4/c1-7(2)10(13-8(3)15)11(16)14-6-4-5-9(14)12(17)18/h7,9-10,17-18H,4-6H2,1-3H3,(H,13,15)/t9-,10-/m0/s1
InChIKeyMSUFTSQCNKNUBM-UWVGGRQHSA-N
XLogP-0.85
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.11
LogP ≤ 5-0.85
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 [(2R)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]boronic acid?
The IUPAC name of [(2R)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]boronic acid (CID 25132162) is [(2R)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]boronic acid.
What is the SMILES notation for [(2R)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]boronic acid?
The canonical SMILES for [(2R)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]boronic acid is CC(=O)N[C@H](C(=O)N1CCC[C@H]1B(O)O)C(C)C.
What is the InChIKey of [(2R)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]boronic acid?
The InChIKey is MSUFTSQCNKNUBM-UWVGGRQHSA-N. The full InChI is InChI=1S/C11H21BN2O4/c1-7(2)10(13-8(3)15)11(16)14-6-4-5-9(14)12(17)18/h7,9-10,17-18H,4-6H2,1-3H3,(H,13,15)/t9-,10-/m0/s1.
What are the key properties of [(2R)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]boronic acid?
[(2R)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]boronic acid has a molecular weight of 256.11 g/mol, XLogP of -0.85, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(2S)-2-acetamido-3-methylbutanoyl]pyrrolidin-2-yl]boronic acid is sourced from PubChem (CID 25132162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).