[4-(1-hydroxy-2-methylpropyl)piperidin-1-yl]-methylborinic acid

C10H22BNO2 — CID 18337618

IUPAC[4-(1-hydroxy-2-methylpropyl)piperidin-1-yl]-methylborinic acid
SMILESCB(O)N1CCC(C(O)C(C)C)CC1
InChIInChI=1S/C10H22BNO2/c1-8(2)10(13)9-4-6-12(7-5-9)11(3)14/h8-10,13-14H,4-7H2,1-3H3
InChIKeyXWFMKVLFLJZDJA-UHFFFAOYSA-N
MW199.10 g/mol
LogP0.83
Rot. Bonds3

About [4-(1-hydroxy-2-methylpropyl)piperidin-1-yl]-methylborinic acid

[4-(1-hydroxy-2-methylpropyl)piperidin-1-yl]-methylborinic acid (PubChem CID 18337618) has the molecular formula C10H22BNO2 and a molecular weight of 199.10 g/mol. Its IUPAC name is [4-(1-hydroxy-2-methylpropyl)piperidin-1-yl]-methylborinic acid.

Molecular Properties

Compound Name[4-(1-hydroxy-2-methylpropyl)piperidin-1-yl]-methylborinic acid
PubChem CID18337618
Molecular FormulaC10H22BNO2
Molecular Weight199.10 g/mol
Exact Mass199.17
IUPAC Name[4-(1-hydroxy-2-methylpropyl)piperidin-1-yl]-methylborinic acid
SMILESCB(O)N1CCC(C(O)C(C)C)CC1
InChIInChI=1S/C10H22BNO2/c1-8(2)10(13)9-4-6-12(7-5-9)11(3)14/h8-10,13-14H,4-7H2,1-3H3
InChIKeyXWFMKVLFLJZDJA-UHFFFAOYSA-N
XLogP0.83
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.10
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 [4-(1-hydroxy-2-methylpropyl)piperidin-1-yl]-methylborinic acid?
The IUPAC name of [4-(1-hydroxy-2-methylpropyl)piperidin-1-yl]-methylborinic acid (CID 18337618) is [4-(1-hydroxy-2-methylpropyl)piperidin-1-yl]-methylborinic acid.
What is the SMILES notation for [4-(1-hydroxy-2-methylpropyl)piperidin-1-yl]-methylborinic acid?
The canonical SMILES for [4-(1-hydroxy-2-methylpropyl)piperidin-1-yl]-methylborinic acid is CB(O)N1CCC(C(O)C(C)C)CC1.
What is the InChIKey of [4-(1-hydroxy-2-methylpropyl)piperidin-1-yl]-methylborinic acid?
The InChIKey is XWFMKVLFLJZDJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22BNO2/c1-8(2)10(13)9-4-6-12(7-5-9)11(3)14/h8-10,13-14H,4-7H2,1-3H3.
What are the key properties of [4-(1-hydroxy-2-methylpropyl)piperidin-1-yl]-methylborinic acid?
[4-(1-hydroxy-2-methylpropyl)piperidin-1-yl]-methylborinic acid has a molecular weight of 199.10 g/mol, XLogP of 0.83, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-hydroxy-2-methylpropyl)piperidin-1-yl]-methylborinic acid is sourced from PubChem (CID 18337618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).