3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,6-tetrahydropyridine

C12H22BNO2 — CID 166476928

IUPAC3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,6-tetrahydropyridine
SMILESCC1CNCC=C1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C12H22BNO2/c1-9-8-14-7-6-10(9)13-15-11(2,3)12(4,5)16-13/h6,9,14H,7-8H2,1-5H3
InChIKeyQTEPBHYOPNITNX-UHFFFAOYSA-N
MW223.12 g/mol
LogP1.78
Rot. Bonds1

About 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,6-tetrahydropyridine

3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,6-tetrahydropyridine (PubChem CID 166476928) has the molecular formula C12H22BNO2 and a molecular weight of 223.12 g/mol. Its IUPAC name is 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,6-tetrahydropyridine.

Molecular Properties

Compound Name3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,6-tetrahydropyridine
PubChem CID166476928
Molecular FormulaC12H22BNO2
Molecular Weight223.12 g/mol
Exact Mass223.17
IUPAC Name3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,6-tetrahydropyridine
SMILESCC1CNCC=C1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C12H22BNO2/c1-9-8-14-7-6-10(9)13-15-11(2,3)12(4,5)16-13/h6,9,14H,7-8H2,1-5H3
InChIKeyQTEPBHYOPNITNX-UHFFFAOYSA-N
XLogP1.78
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.12
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

1,3-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridine
CID 164753541
4,4,5,5-tetramethyl-2-(6-methylcyclohexa-1,3-dien-1-yl)-1,3,2-dioxaborolane
CID 90326964
2,6-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-dihydropyridine
CID 155576911
2-[(3aS,6aR)-2,2-dimethyl-6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 135393437
2-(6-methoxycyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 59238798
4,4,5,5-tetramethyl-2-[(4S)-4-methylcyclohexen-1-yl]-1,3,2-dioxaborolane
CID 99773842
4,4,5,5-tetramethyl-2-[(5S)-4,4,5-trimethylcyclohexen-1-yl]-1,3,2-dioxaborolane
CID 142729657
4,4,5,5-tetramethyl-2-[2,4,5-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane
CID 66897544
6-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,6-tetrahydropyridine
CID 174240628
2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyridine
CID 175991227
7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4,9-dihydro-1,3-thiazonine
CID 123903940
6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3a,4-dihydro-1H-indole
CID 174120155

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,6-tetrahydropyridine?
The IUPAC name of 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,6-tetrahydropyridine (CID 166476928) is 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,6-tetrahydropyridine.
What is the SMILES notation for 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,6-tetrahydropyridine?
The canonical SMILES for 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,6-tetrahydropyridine is CC1CNCC=C1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,6-tetrahydropyridine?
The InChIKey is QTEPBHYOPNITNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22BNO2/c1-9-8-14-7-6-10(9)13-15-11(2,3)12(4,5)16-13/h6,9,14H,7-8H2,1-5H3.
What are the key properties of 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,6-tetrahydropyridine?
3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,6-tetrahydropyridine has a molecular weight of 223.12 g/mol, XLogP of 1.78, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,6-tetrahydropyridine is sourced from PubChem (CID 166476928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).