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

C14H24BNO3 — CID 67481463

IUPAC1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
SMILESCCC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1
InChIInChI=1S/C14H24BNO3/c1-6-12(17)16-9-7-11(8-10-16)15-18-13(2,3)14(4,5)19-15/h7H,6,8-10H2,1-5H3
InChIKeyPJJCMXVJQFGJTD-UHFFFAOYSA-N
MW265.16 g/mol
LogP2.19
Rot. Bonds2

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

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 67481463) has the molecular formula C14H24BNO3 and a molecular weight of 265.16 g/mol. Its IUPAC name is 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 Name1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
PubChem CID67481463
Molecular FormulaC14H24BNO3
Molecular Weight265.16 g/mol
Exact Mass265.18
IUPAC Name1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
SMILESCCC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1
InChIInChI=1S/C14H24BNO3/c1-6-12(17)16-9-7-11(8-10-16)15-18-13(2,3)14(4,5)19-15/h7H,6,8-10H2,1-5H3
InChIKeyPJJCMXVJQFGJTD-UHFFFAOYSA-N
XLogP2.19
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.16
LogP ≤ 52.19
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-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one?
The IUPAC name of 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one (CID 67481463) is 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 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 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one is CCC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1.
What is the InChIKey of 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 PJJCMXVJQFGJTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24BNO3/c1-6-12(17)16-9-7-11(8-10-16)15-18-13(2,3)14(4,5)19-15/h7H,6,8-10H2,1-5H3.
What are the key properties of 1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one?
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 265.16 g/mol, XLogP of 2.19, 2 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-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one is sourced from PubChem (CID 67481463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).