[(1R)-3-methyl-1-[[2-(2-oxo-1-pyridinyl)acetyl]amino]butyl]boronic acid

C12H19BN2O4 — CID 71697268

IUPAC[(1R)-3-methyl-1-[[2-(2-oxo-1-pyridinyl)acetyl]amino]butyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)Cn1ccccc1=O)B(O)O
InChIInChI=1S/C12H19BN2O4/c1-9(2)7-10(13(18)19)14-11(16)8-15-6-4-3-5-12(15)17/h3-6,9-10,18-19H,7-8H2,1-2H3,(H,14,16)/t10-/m0/s1
InChIKeyAFOBTMFIYUMYJR-JTQLQIEISA-N
MW266.11 g/mol
LogP-0.61
Rot. Bonds6

About [(1R)-3-methyl-1-[[2-(2-oxo-1-pyridinyl)acetyl]amino]butyl]boronic acid

[(1R)-3-methyl-1-[[2-(2-oxo-1-pyridinyl)acetyl]amino]butyl]boronic acid (PubChem CID 71697268) has the molecular formula C12H19BN2O4 and a molecular weight of 266.11 g/mol. Its IUPAC name is [(1R)-3-methyl-1-[[2-(2-oxo-1-pyridinyl)acetyl]amino]butyl]boronic acid.

Molecular Properties

Compound Name[(1R)-3-methyl-1-[[2-(2-oxo-1-pyridinyl)acetyl]amino]butyl]boronic acid
PubChem CID71697268
Molecular FormulaC12H19BN2O4
Molecular Weight266.11 g/mol
Exact Mass266.14
IUPAC Name[(1R)-3-methyl-1-[[2-(2-oxo-1-pyridinyl)acetyl]amino]butyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)Cn1ccccc1=O)B(O)O
InChIInChI=1S/C12H19BN2O4/c1-9(2)7-10(13(18)19)14-11(16)8-15-6-4-3-5-12(15)17/h3-6,9-10,18-19H,7-8H2,1-2H3,(H,14,16)/t10-/m0/s1
InChIKeyAFOBTMFIYUMYJR-JTQLQIEISA-N
XLogP-0.61
TPSA91.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.11
LogP ≤ 5-0.61
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 [(1R)-3-methyl-1-[[2-(2-oxo-1-pyridinyl)acetyl]amino]butyl]boronic acid?
The IUPAC name of [(1R)-3-methyl-1-[[2-(2-oxo-1-pyridinyl)acetyl]amino]butyl]boronic acid (CID 71697268) is [(1R)-3-methyl-1-[[2-(2-oxo-1-pyridinyl)acetyl]amino]butyl]boronic acid.
What is the SMILES notation for [(1R)-3-methyl-1-[[2-(2-oxo-1-pyridinyl)acetyl]amino]butyl]boronic acid?
The canonical SMILES for [(1R)-3-methyl-1-[[2-(2-oxo-1-pyridinyl)acetyl]amino]butyl]boronic acid is CC(C)C[C@H](NC(=O)Cn1ccccc1=O)B(O)O.
What is the InChIKey of [(1R)-3-methyl-1-[[2-(2-oxo-1-pyridinyl)acetyl]amino]butyl]boronic acid?
The InChIKey is AFOBTMFIYUMYJR-JTQLQIEISA-N. The full InChI is InChI=1S/C12H19BN2O4/c1-9(2)7-10(13(18)19)14-11(16)8-15-6-4-3-5-12(15)17/h3-6,9-10,18-19H,7-8H2,1-2H3,(H,14,16)/t10-/m0/s1.
What are the key properties of [(1R)-3-methyl-1-[[2-(2-oxo-1-pyridinyl)acetyl]amino]butyl]boronic acid?
[(1R)-3-methyl-1-[[2-(2-oxo-1-pyridinyl)acetyl]amino]butyl]boronic acid has a molecular weight of 266.11 g/mol, XLogP of -0.61, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-3-methyl-1-[[2-(2-oxo-1-pyridinyl)acetyl]amino]butyl]boronic acid is sourced from PubChem (CID 71697268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).