4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)-3-pyridinyl]methyl]morpholine

C17H27BN2O3 — CID 143915957

IUPAC4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)-3-pyridinyl]methyl]morpholine
SMILESCC1(C)COB(c2cncc(CN3CCOCC3)c2)OC1(C)C
InChIInChI=1S/C17H27BN2O3/c1-16(2)13-22-18(23-17(16,3)4)15-9-14(10-19-11-15)12-20-5-7-21-8-6-20/h9-11H,5-8,12-13H2,1-4H3
InChIKeyLECUMCYUBWEDIC-UHFFFAOYSA-N
MW318.23 g/mol
LogP1.46
Rot. Bonds3

About 4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)-3-pyridinyl]methyl]morpholine

4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)-3-pyridinyl]methyl]morpholine (PubChem CID 143915957) has the molecular formula C17H27BN2O3 and a molecular weight of 318.23 g/mol. Its IUPAC name is 4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)-3-pyridinyl]methyl]morpholine.

Molecular Properties

Compound Name4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)-3-pyridinyl]methyl]morpholine
PubChem CID143915957
Molecular FormulaC17H27BN2O3
Molecular Weight318.23 g/mol
Exact Mass318.21
IUPAC Name4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)-3-pyridinyl]methyl]morpholine
SMILESCC1(C)COB(c2cncc(CN3CCOCC3)c2)OC1(C)C
InChIInChI=1S/C17H27BN2O3/c1-16(2)13-22-18(23-17(16,3)4)15-9-14(10-19-11-15)12-20-5-7-21-8-6-20/h9-11H,5-8,12-13H2,1-4H3
InChIKeyLECUMCYUBWEDIC-UHFFFAOYSA-N
XLogP1.46
TPSA43.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.23
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)-3-pyridinyl]methyl]morpholine?
The IUPAC name of 4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)-3-pyridinyl]methyl]morpholine (CID 143915957) is 4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)-3-pyridinyl]methyl]morpholine.
What is the SMILES notation for 4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)-3-pyridinyl]methyl]morpholine?
The canonical SMILES for 4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)-3-pyridinyl]methyl]morpholine is CC1(C)COB(c2cncc(CN3CCOCC3)c2)OC1(C)C.
What is the InChIKey of 4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)-3-pyridinyl]methyl]morpholine?
The InChIKey is LECUMCYUBWEDIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BN2O3/c1-16(2)13-22-18(23-17(16,3)4)15-9-14(10-19-11-15)12-20-5-7-21-8-6-20/h9-11H,5-8,12-13H2,1-4H3.
What are the key properties of 4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)-3-pyridinyl]methyl]morpholine?
4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)-3-pyridinyl]methyl]morpholine has a molecular weight of 318.23 g/mol, XLogP of 1.46, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborinan-2-yl)-3-pyridinyl]methyl]morpholine is sourced from PubChem (CID 143915957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).