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

C15H26BNO3 — CID 56776928

IUPAC2-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
SMILESCC(C)C(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1
InChIInChI=1S/C15H26BNO3/c1-11(2)13(18)17-9-7-12(8-10-17)16-19-14(3,4)15(5,6)20-16/h7,11H,8-10H2,1-6H3
InChIKeyGVKCXSDCAUPOHQ-UHFFFAOYSA-N
MW279.19 g/mol
LogP2.43
Rot. Bonds2

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

2-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one (PubChem CID 56776928) has the molecular formula C15H26BNO3 and a molecular weight of 279.19 g/mol. Its IUPAC name is 2-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
PubChem CID56776928
Molecular FormulaC15H26BNO3
Molecular Weight279.19 g/mol
Exact Mass279.20
IUPAC Name2-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
SMILESCC(C)C(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1
InChIInChI=1S/C15H26BNO3/c1-11(2)13(18)17-9-7-12(8-10-17)16-19-14(3,4)15(5,6)20-16/h7,11H,8-10H2,1-6H3
InChIKeyGVKCXSDCAUPOHQ-UHFFFAOYSA-N
XLogP2.43
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.19
LogP ≤ 52.43
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 2-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one?
The IUPAC name of 2-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one (CID 56776928) is 2-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one?
The canonical SMILES for 2-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one is CC(C)C(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.
What is the InChIKey of 2-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one?
The InChIKey is GVKCXSDCAUPOHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26BNO3/c1-11(2)13(18)17-9-7-12(8-10-17)16-19-14(3,4)15(5,6)20-16/h7,11H,8-10H2,1-6H3.
What are the key properties of 2-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one?
2-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one has a molecular weight of 279.19 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one is sourced from PubChem (CID 56776928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).