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

C17H30BNO3 — CID 159851194

IUPAC1-[4-(4,4,5,5-tetraethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
SMILESCCC1(CC)OB(C2=CCN(C(C)=O)CC2)OC1(CC)CC
InChIInChI=1S/C17H30BNO3/c1-6-16(7-2)17(8-3,9-4)22-18(21-16)15-10-12-19(13-11-15)14(5)20/h10H,6-9,11-13H2,1-5H3
InChIKeyNPYPDMANXOOKTJ-UHFFFAOYSA-N
MW307.24 g/mol
LogP3.36
Rot. Bonds5

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

1-[4-(4,4,5,5-tetraethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone (PubChem CID 159851194) has the molecular formula C17H30BNO3 and a molecular weight of 307.24 g/mol. Its IUPAC name is 1-[4-(4,4,5,5-tetraethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(4,4,5,5-tetraethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
PubChem CID159851194
Molecular FormulaC17H30BNO3
Molecular Weight307.24 g/mol
Exact Mass307.23
IUPAC Name1-[4-(4,4,5,5-tetraethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
SMILESCCC1(CC)OB(C2=CCN(C(C)=O)CC2)OC1(CC)CC
InChIInChI=1S/C17H30BNO3/c1-6-16(7-2)17(8-3,9-4)22-18(21-16)15-10-12-19(13-11-15)14(5)20/h10H,6-9,11-13H2,1-5H3
InChIKeyNPYPDMANXOOKTJ-UHFFFAOYSA-N
XLogP3.36
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.24
LogP ≤ 53.36
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-[4-(4,4,5,5-tetraethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The IUPAC name of 1-[4-(4,4,5,5-tetraethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone (CID 159851194) is 1-[4-(4,4,5,5-tetraethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(4,4,5,5-tetraethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The canonical SMILES for 1-[4-(4,4,5,5-tetraethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone is CCC1(CC)OB(C2=CCN(C(C)=O)CC2)OC1(CC)CC.
What is the InChIKey of 1-[4-(4,4,5,5-tetraethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The InChIKey is NPYPDMANXOOKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30BNO3/c1-6-16(7-2)17(8-3,9-4)22-18(21-16)15-10-12-19(13-11-15)14(5)20/h10H,6-9,11-13H2,1-5H3.
What are the key properties of 1-[4-(4,4,5,5-tetraethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
1-[4-(4,4,5,5-tetraethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone has a molecular weight of 307.24 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4,4,5,5-tetraethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone is sourced from PubChem (CID 159851194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).