4-[5-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-pyridinyl]morpholine

C17H25BN2O3 — CID 66730548

IUPAC4-[5-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-pyridinyl]morpholine
SMILESCC1(C)OB(C=Cc2ccc(N3CCOCC3)nc2)OC1(C)C
InChIInChI=1S/C17H25BN2O3/c1-16(2)17(3,4)23-18(22-16)8-7-14-5-6-15(19-13-14)20-9-11-21-12-10-20/h5-8,13H,9-12H2,1-4H3
InChIKeyJVPCWNLECWGMSJ-UHFFFAOYSA-N
MW316.21 g/mol
LogP2.56
Rot. Bonds3

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

4-[5-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-pyridinyl]morpholine (PubChem CID 66730548) has the molecular formula C17H25BN2O3 and a molecular weight of 316.21 g/mol. Its IUPAC name is 4-[5-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-pyridinyl]morpholine.

Molecular Properties

Compound Name4-[5-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-pyridinyl]morpholine
PubChem CID66730548
Molecular FormulaC17H25BN2O3
Molecular Weight316.21 g/mol
Exact Mass316.20
IUPAC Name4-[5-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-pyridinyl]morpholine
SMILESCC1(C)OB(C=Cc2ccc(N3CCOCC3)nc2)OC1(C)C
InChIInChI=1S/C17H25BN2O3/c1-16(2)17(3,4)23-18(22-16)8-7-14-5-6-15(19-13-14)20-9-11-21-12-10-20/h5-8,13H,9-12H2,1-4H3
InChIKeyJVPCWNLECWGMSJ-UHFFFAOYSA-N
XLogP2.56
TPSA43.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.21
LogP ≤ 52.56
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-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-pyridinyl]morpholine?
The IUPAC name of 4-[5-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-pyridinyl]morpholine (CID 66730548) is 4-[5-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-pyridinyl]morpholine.
What is the SMILES notation for 4-[5-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-pyridinyl]morpholine?
The canonical SMILES for 4-[5-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-pyridinyl]morpholine is CC1(C)OB(C=Cc2ccc(N3CCOCC3)nc2)OC1(C)C.
What is the InChIKey of 4-[5-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-pyridinyl]morpholine?
The InChIKey is JVPCWNLECWGMSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BN2O3/c1-16(2)17(3,4)23-18(22-16)8-7-14-5-6-15(19-13-14)20-9-11-21-12-10-20/h5-8,13H,9-12H2,1-4H3.
What are the key properties of 4-[5-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-pyridinyl]morpholine?
4-[5-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-pyridinyl]morpholine has a molecular weight of 316.21 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2-pyridinyl]morpholine is sourced from PubChem (CID 66730548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).