1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperidin-1-yl]ethanone

C13H24BNO3 — CID 91667918

IUPAC1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperidin-1-yl]ethanone
SMILESCC(=O)N1CCCC(B2OC(C)(C)C(C)(C)O2)C1
InChIInChI=1S/C13H24BNO3/c1-10(16)15-8-6-7-11(9-15)14-17-12(2,3)13(4,5)18-14/h11H,6-9H2,1-5H3
InChIKeyHLZDOUYMRSFVFW-UHFFFAOYSA-N
MW253.15 g/mol
LogP2.09
Rot. Bonds1

About 1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperidin-1-yl]ethanone

1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperidin-1-yl]ethanone (PubChem CID 91667918) has the molecular formula C13H24BNO3 and a molecular weight of 253.15 g/mol. Its IUPAC name is 1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperidin-1-yl]ethanone
PubChem CID91667918
Molecular FormulaC13H24BNO3
Molecular Weight253.15 g/mol
Exact Mass253.18
IUPAC Name1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperidin-1-yl]ethanone
SMILESCC(=O)N1CCCC(B2OC(C)(C)C(C)(C)O2)C1
InChIInChI=1S/C13H24BNO3/c1-10(16)15-8-6-7-11(9-15)14-17-12(2,3)13(4,5)18-14/h11H,6-9H2,1-5H3
InChIKeyHLZDOUYMRSFVFW-UHFFFAOYSA-N
XLogP2.09
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.15
LogP ≤ 52.09
H-Bond Donors ≤ 50
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 1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperidin-1-yl]ethanone?
The IUPAC name of 1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperidin-1-yl]ethanone (CID 91667918) is 1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperidin-1-yl]ethanone is CC(=O)N1CCCC(B2OC(C)(C)C(C)(C)O2)C1.
What is the InChIKey of 1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperidin-1-yl]ethanone?
The InChIKey is HLZDOUYMRSFVFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24BNO3/c1-10(16)15-8-6-7-11(9-15)14-17-12(2,3)13(4,5)18-14/h11H,6-9H2,1-5H3.
What are the key properties of 1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperidin-1-yl]ethanone?
1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperidin-1-yl]ethanone has a molecular weight of 253.15 g/mol, XLogP of 2.09, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 91667918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).