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

C16H26BN3O5 — CID 71697270

IUPAC[(1R)-3-methyl-1-[[2-(4-morpholin-4-yl-2-oxo-1-pyridinyl)acetyl]amino]butyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)Cn1ccc(N2CCOCC2)cc1=O)B(O)O
InChIInChI=1S/C16H26BN3O5/c1-12(2)9-14(17(23)24)18-15(21)11-20-4-3-13(10-16(20)22)19-5-7-25-8-6-19/h3-4,10,12,14,23-24H,5-9,11H2,1-2H3,(H,18,21)/t14-/m0/s1
InChIKeyNSKXFGNFORKQEO-AWEZNQCLSA-N
MW351.21 g/mol
LogP-0.77
Rot. Bonds7

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

[(1R)-3-methyl-1-[[2-(4-morpholin-4-yl-2-oxo-1-pyridinyl)acetyl]amino]butyl]boronic acid (PubChem CID 71697270) has the molecular formula C16H26BN3O5 and a molecular weight of 351.21 g/mol. Its IUPAC name is [(1R)-3-methyl-1-[[2-(4-morpholin-4-yl-2-oxo-1-pyridinyl)acetyl]amino]butyl]boronic acid.

Molecular Properties

Compound Name[(1R)-3-methyl-1-[[2-(4-morpholin-4-yl-2-oxo-1-pyridinyl)acetyl]amino]butyl]boronic acid
PubChem CID71697270
Molecular FormulaC16H26BN3O5
Molecular Weight351.21 g/mol
Exact Mass351.20
IUPAC Name[(1R)-3-methyl-1-[[2-(4-morpholin-4-yl-2-oxo-1-pyridinyl)acetyl]amino]butyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)Cn1ccc(N2CCOCC2)cc1=O)B(O)O
InChIInChI=1S/C16H26BN3O5/c1-12(2)9-14(17(23)24)18-15(21)11-20-4-3-13(10-16(20)22)19-5-7-25-8-6-19/h3-4,10,12,14,23-24H,5-9,11H2,1-2H3,(H,18,21)/t14-/m0/s1
InChIKeyNSKXFGNFORKQEO-AWEZNQCLSA-N
XLogP-0.77
TPSA104.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.21
LogP ≤ 5-0.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-(4-morpholin-4-yl-2-oxo-1-pyridinyl)acetyl]amino]butyl]boronic acid?
The IUPAC name of [(1R)-3-methyl-1-[[2-(4-morpholin-4-yl-2-oxo-1-pyridinyl)acetyl]amino]butyl]boronic acid (CID 71697270) is [(1R)-3-methyl-1-[[2-(4-morpholin-4-yl-2-oxo-1-pyridinyl)acetyl]amino]butyl]boronic acid.
What is the SMILES notation for [(1R)-3-methyl-1-[[2-(4-morpholin-4-yl-2-oxo-1-pyridinyl)acetyl]amino]butyl]boronic acid?
The canonical SMILES for [(1R)-3-methyl-1-[[2-(4-morpholin-4-yl-2-oxo-1-pyridinyl)acetyl]amino]butyl]boronic acid is CC(C)C[C@H](NC(=O)Cn1ccc(N2CCOCC2)cc1=O)B(O)O.
What is the InChIKey of [(1R)-3-methyl-1-[[2-(4-morpholin-4-yl-2-oxo-1-pyridinyl)acetyl]amino]butyl]boronic acid?
The InChIKey is NSKXFGNFORKQEO-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H26BN3O5/c1-12(2)9-14(17(23)24)18-15(21)11-20-4-3-13(10-16(20)22)19-5-7-25-8-6-19/h3-4,10,12,14,23-24H,5-9,11H2,1-2H3,(H,18,21)/t14-/m0/s1.
What are the key properties of [(1R)-3-methyl-1-[[2-(4-morpholin-4-yl-2-oxo-1-pyridinyl)acetyl]amino]butyl]boronic acid?
[(1R)-3-methyl-1-[[2-(4-morpholin-4-yl-2-oxo-1-pyridinyl)acetyl]amino]butyl]boronic acid has a molecular weight of 351.21 g/mol, XLogP of -0.77, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-3-methyl-1-[[2-(4-morpholin-4-yl-2-oxo-1-pyridinyl)acetyl]amino]butyl]boronic acid is sourced from PubChem (CID 71697270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).