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

C19H32BNO3 — CID 166001221

IUPAC2-cyclohexyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
SMILESCC1(C)OB(C2=CCN(C(=O)CC3CCCCC3)CC2)OC1(C)C
InChIInChI=1S/C19H32BNO3/c1-18(2)19(3,4)24-20(23-18)16-10-12-21(13-11-16)17(22)14-15-8-6-5-7-9-15/h10,15H,5-9,11-14H2,1-4H3
InChIKeyUTOAONIZMVIYSU-UHFFFAOYSA-N
MW333.28 g/mol
LogP3.75
Rot. Bonds3

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

2-cyclohexyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone (PubChem CID 166001221) has the molecular formula C19H32BNO3 and a molecular weight of 333.28 g/mol. Its IUPAC name is 2-cyclohexyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone.

Molecular Properties

Compound Name2-cyclohexyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
PubChem CID166001221
Molecular FormulaC19H32BNO3
Molecular Weight333.28 g/mol
Exact Mass333.25
IUPAC Name2-cyclohexyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
SMILESCC1(C)OB(C2=CCN(C(=O)CC3CCCCC3)CC2)OC1(C)C
InChIInChI=1S/C19H32BNO3/c1-18(2)19(3,4)24-20(23-18)16-10-12-21(13-11-16)17(22)14-15-8-6-5-7-9-15/h10,15H,5-9,11-14H2,1-4H3
InChIKeyUTOAONIZMVIYSU-UHFFFAOYSA-N
XLogP3.75
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.28
LogP ≤ 53.75
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

[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-[4-(trifluoromethyl)cyclohexyl]methanone
CID 169303476
1-[4-(Difluoromethyl)cyclohexanecarbonyl]-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,6-tetrahydropyridine
CID 137934836
1-{1,1-Difluorospiro[2.5]octane-6-carbonyl}-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,6-tetrahydropyridine
CID 137934839
(4,4-Difluorocyclohexyl)(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydropyridin-1(2H)-yl)methanone
CID 166001227
cyclopentyl(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydropyridin-1(2H)-yl)methanone
CID 131746028
1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]hexan-1-one
CID 141433411
ethane;pyrrolidin-1-yl-[(1S)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]methanone
CID 155722952
(3-ethylpyrrolidin-1-yl)-[(1R)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]methanone
CID 174009613
2-{Bicyclo[2.2.1]heptan-2-yl}-1-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2,3,6-tetrahydropyridin-1-yl]ethan-1-one
CID 137934861
Cyclohexyl(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydropyridin-1(2H)-yl)methanone
CID 166001224

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The IUPAC name of 2-cyclohexyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone (CID 166001221) is 2-cyclohexyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone.
What is the SMILES notation for 2-cyclohexyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The canonical SMILES for 2-cyclohexyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone is CC1(C)OB(C2=CCN(C(=O)CC3CCCCC3)CC2)OC1(C)C.
What is the InChIKey of 2-cyclohexyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The InChIKey is UTOAONIZMVIYSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32BNO3/c1-18(2)19(3,4)24-20(23-18)16-10-12-21(13-11-16)17(22)14-15-8-6-5-7-9-15/h10,15H,5-9,11-14H2,1-4H3.
What are the key properties of 2-cyclohexyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
2-cyclohexyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone has a molecular weight of 333.28 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone is sourced from PubChem (CID 166001221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).