1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone

C13H22BNO3 — CID 140791647

IUPAC1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
SMILESCC(=O)N1CCC=C(B2OC(C)(C)C(C)(C)O2)C1
InChIInChI=1S/C13H22BNO3/c1-10(16)15-8-6-7-11(9-15)14-17-12(2,3)13(4,5)18-14/h7H,6,8-9H2,1-5H3
InChIKeyVPMRCTHRWVIJIC-UHFFFAOYSA-N
MW251.13 g/mol
LogP1.80
Rot. Bonds1

About 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone

1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone (PubChem CID 140791647) has the molecular formula C13H22BNO3 and a molecular weight of 251.13 g/mol. Its IUPAC name is 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone.

Molecular Properties

Compound Name1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
PubChem CID140791647
Molecular FormulaC13H22BNO3
Molecular Weight251.13 g/mol
Exact Mass251.17
IUPAC Name1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
SMILESCC(=O)N1CCC=C(B2OC(C)(C)C(C)(C)O2)C1
InChIInChI=1S/C13H22BNO3/c1-10(16)15-8-6-7-11(9-15)14-17-12(2,3)13(4,5)18-14/h7H,6,8-9H2,1-5H3
InChIKeyVPMRCTHRWVIJIC-UHFFFAOYSA-N
XLogP1.80
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.13
LogP ≤ 51.80
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-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The IUPAC name of 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone (CID 140791647) is 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone.
What is the SMILES notation for 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The canonical SMILES for 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone is CC(=O)N1CCC=C(B2OC(C)(C)C(C)(C)O2)C1.
What is the InChIKey of 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The InChIKey is VPMRCTHRWVIJIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BNO3/c1-10(16)15-8-6-7-11(9-15)14-17-12(2,3)13(4,5)18-14/h7H,6,8-9H2,1-5H3.
What are the key properties of 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone has a molecular weight of 251.13 g/mol, XLogP of 1.80, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone is sourced from PubChem (CID 140791647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).