6-benzyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyridine

C18H24BNO2 — CID 123570440

IUPAC6-benzyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyridine
SMILESCC1(C)OB(C2C=CC(Cc3ccccc3)=NC2)OC1(C)C
InChIInChI=1S/C18H24BNO2/c1-17(2)18(3,4)22-19(21-17)15-10-11-16(20-13-15)12-14-8-6-5-7-9-14/h5-11,15H,12-13H2,1-4H3
InChIKeyKIRPRDHRERNBSV-UHFFFAOYSA-N
MW297.21 g/mol
LogP3.70
Rot. Bonds3

About 6-benzyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyridine

6-benzyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyridine (PubChem CID 123570440) has the molecular formula C18H24BNO2 and a molecular weight of 297.21 g/mol. Its IUPAC name is 6-benzyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyridine.

Molecular Properties

Compound Name6-benzyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyridine
PubChem CID123570440
Molecular FormulaC18H24BNO2
Molecular Weight297.21 g/mol
Exact Mass297.19
IUPAC Name6-benzyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyridine
SMILESCC1(C)OB(C2C=CC(Cc3ccccc3)=NC2)OC1(C)C
InChIInChI=1S/C18H24BNO2/c1-17(2)18(3,4)22-19(21-17)15-10-11-16(20-13-15)12-14-8-6-5-7-9-14/h5-11,15H,12-13H2,1-4H3
InChIKeyKIRPRDHRERNBSV-UHFFFAOYSA-N
XLogP3.70
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.21
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-benzyl-2,3-dihydropyridin-3-ol
CID 150749488
2-(5-benzylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 169094948
N-benzyl-4,4,5,5-tetramethyl-N-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolan-2-amine
CID 132579515
6-benzyl-2,3-dihydropyridine
CID 69174847
N,N-dibenzyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)bicyclo[2.2.1]heptan-2-amine
CID 138984460
2-[(1R,2S,3R)-2,3-bis(phenylmethoxy)cyclobutyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 132577301
4,4,5,5-tetramethyl-2-[3-phenyl-1-(2-phenylethyl)cyclobutyl]-1,3,2-dioxaborolane
CID 134821144
2-(1,2-dihydroindeno[1,2-b]fluoren-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 141396536
6-benzyl-3-tert-butyl-3H-pyridin-2-one
CID 58949526
2-(2,3-dihydro-1H-inden-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 122382852
(4Z)-2-benzyl-1-methyl-3,6-dimethylidene-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,8-dihydro-1,2,4-triazocine
CID 144590073
4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydropyridine
CID 141444392

Frequently Asked Questions

What is the IUPAC name of 6-benzyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyridine?
The IUPAC name of 6-benzyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyridine (CID 123570440) is 6-benzyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyridine.
What is the SMILES notation for 6-benzyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyridine?
The canonical SMILES for 6-benzyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyridine is CC1(C)OB(C2C=CC(Cc3ccccc3)=NC2)OC1(C)C.
What is the InChIKey of 6-benzyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyridine?
The InChIKey is KIRPRDHRERNBSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BNO2/c1-17(2)18(3,4)22-19(21-17)15-10-11-16(20-13-15)12-14-8-6-5-7-9-14/h5-11,15H,12-13H2,1-4H3.
What are the key properties of 6-benzyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyridine?
6-benzyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyridine has a molecular weight of 297.21 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydropyridine is sourced from PubChem (CID 123570440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).