[(1R)-3-methyl-1-[[2-(2-oxo-4-piperidin-1-yl-1-pyridinyl)acetyl]amino]butyl]boronic acid

C17H28BN3O4 — CID 71697360

IUPAC[(1R)-3-methyl-1-[[2-(2-oxo-4-piperidin-1-yl-1-pyridinyl)acetyl]amino]butyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)Cn1ccc(N2CCCCC2)cc1=O)B(O)O
InChIInChI=1S/C17H28BN3O4/c1-13(2)10-15(18(24)25)19-16(22)12-21-9-6-14(11-17(21)23)20-7-4-3-5-8-20/h6,9,11,13,15,24-25H,3-5,7-8,10,12H2,1-2H3,(H,19,22)/t15-/m0/s1
InChIKeyWEMJNHSRTLVYCX-HNNXBMFYSA-N
MW349.24 g/mol
LogP0.38
Rot. Bonds7

About [(1R)-3-methyl-1-[[2-(2-oxo-4-piperidin-1-yl-1-pyridinyl)acetyl]amino]butyl]boronic acid

[(1R)-3-methyl-1-[[2-(2-oxo-4-piperidin-1-yl-1-pyridinyl)acetyl]amino]butyl]boronic acid (PubChem CID 71697360) has the molecular formula C17H28BN3O4 and a molecular weight of 349.24 g/mol. Its IUPAC name is [(1R)-3-methyl-1-[[2-(2-oxo-4-piperidin-1-yl-1-pyridinyl)acetyl]amino]butyl]boronic acid.

Molecular Properties

Compound Name[(1R)-3-methyl-1-[[2-(2-oxo-4-piperidin-1-yl-1-pyridinyl)acetyl]amino]butyl]boronic acid
PubChem CID71697360
Molecular FormulaC17H28BN3O4
Molecular Weight349.24 g/mol
Exact Mass349.22
IUPAC Name[(1R)-3-methyl-1-[[2-(2-oxo-4-piperidin-1-yl-1-pyridinyl)acetyl]amino]butyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)Cn1ccc(N2CCCCC2)cc1=O)B(O)O
InChIInChI=1S/C17H28BN3O4/c1-13(2)10-15(18(24)25)19-16(22)12-21-9-6-14(11-17(21)23)20-7-4-3-5-8-20/h6,9,11,13,15,24-25H,3-5,7-8,10,12H2,1-2H3,(H,19,22)/t15-/m0/s1
InChIKeyWEMJNHSRTLVYCX-HNNXBMFYSA-N
XLogP0.38
TPSA94.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.24
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-4-piperidin-1-yl-1-pyridinyl)acetyl]amino]butyl]boronic acid?
The IUPAC name of [(1R)-3-methyl-1-[[2-(2-oxo-4-piperidin-1-yl-1-pyridinyl)acetyl]amino]butyl]boronic acid (CID 71697360) is [(1R)-3-methyl-1-[[2-(2-oxo-4-piperidin-1-yl-1-pyridinyl)acetyl]amino]butyl]boronic acid.
What is the SMILES notation for [(1R)-3-methyl-1-[[2-(2-oxo-4-piperidin-1-yl-1-pyridinyl)acetyl]amino]butyl]boronic acid?
The canonical SMILES for [(1R)-3-methyl-1-[[2-(2-oxo-4-piperidin-1-yl-1-pyridinyl)acetyl]amino]butyl]boronic acid is CC(C)C[C@H](NC(=O)Cn1ccc(N2CCCCC2)cc1=O)B(O)O.
What is the InChIKey of [(1R)-3-methyl-1-[[2-(2-oxo-4-piperidin-1-yl-1-pyridinyl)acetyl]amino]butyl]boronic acid?
The InChIKey is WEMJNHSRTLVYCX-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H28BN3O4/c1-13(2)10-15(18(24)25)19-16(22)12-21-9-6-14(11-17(21)23)20-7-4-3-5-8-20/h6,9,11,13,15,24-25H,3-5,7-8,10,12H2,1-2H3,(H,19,22)/t15-/m0/s1.
What are the key properties of [(1R)-3-methyl-1-[[2-(2-oxo-4-piperidin-1-yl-1-pyridinyl)acetyl]amino]butyl]boronic acid?
[(1R)-3-methyl-1-[[2-(2-oxo-4-piperidin-1-yl-1-pyridinyl)acetyl]amino]butyl]boronic acid has a molecular weight of 349.24 g/mol, XLogP of 0.38, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-3-methyl-1-[[2-(2-oxo-4-piperidin-1-yl-1-pyridinyl)acetyl]amino]butyl]boronic acid is sourced from PubChem (CID 71697360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).