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

C18H30BNO3 — CID 166001224

IUPACcyclohexyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone
SMILESCC1(C)OB(C2=CCN(C(=O)C3CCCCC3)CC2)OC1(C)C
InChIInChI=1S/C18H30BNO3/c1-17(2)18(3,4)23-19(22-17)15-10-12-20(13-11-15)16(21)14-8-6-5-7-9-14/h10,14H,5-9,11-13H2,1-4H3
InChIKeyRPVPXNPDJFJXLN-UHFFFAOYSA-N
MW319.25 g/mol
LogP3.36
Rot. Bonds2

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

cyclohexyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone (PubChem CID 166001224) has the molecular formula C18H30BNO3 and a molecular weight of 319.25 g/mol. Its IUPAC name is cyclohexyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone.

Molecular Properties

Compound Namecyclohexyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone
PubChem CID166001224
Molecular FormulaC18H30BNO3
Molecular Weight319.25 g/mol
Exact Mass319.23
IUPAC Namecyclohexyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone
SMILESCC1(C)OB(C2=CCN(C(=O)C3CCCCC3)CC2)OC1(C)C
InChIInChI=1S/C18H30BNO3/c1-17(2)18(3,4)23-19(22-17)15-10-12-20(13-11-15)16(21)14-8-6-5-7-9-14/h10,14H,5-9,11-13H2,1-4H3
InChIKeyRPVPXNPDJFJXLN-UHFFFAOYSA-N
XLogP3.36
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.25
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 cyclohexyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
The IUPAC name of cyclohexyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone (CID 166001224) is cyclohexyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone.
What is the SMILES notation for cyclohexyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
The canonical SMILES for cyclohexyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone is CC1(C)OB(C2=CCN(C(=O)C3CCCCC3)CC2)OC1(C)C.
What is the InChIKey of cyclohexyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
The InChIKey is RPVPXNPDJFJXLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30BNO3/c1-17(2)18(3,4)23-19(22-17)15-10-12-20(13-11-15)16(21)14-8-6-5-7-9-14/h10,14H,5-9,11-13H2,1-4H3.
What are the key properties of cyclohexyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
cyclohexyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone has a molecular weight of 319.25 g/mol, XLogP of 3.36, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone is sourced from PubChem (CID 166001224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).