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

C17H28BNO3 — CID 131746028

IUPACcyclopentyl-[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)C3CCCC3)CC2)OC1(C)C
InChIInChI=1S/C17H28BNO3/c1-16(2)17(3,4)22-18(21-16)14-9-11-19(12-10-14)15(20)13-7-5-6-8-13/h9,13H,5-8,10-12H2,1-4H3
InChIKeyLWSQSSZNVNLSTB-UHFFFAOYSA-N
MW305.23 g/mol
LogP2.97
Rot. Bonds2

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

cyclopentyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone (PubChem CID 131746028) has the molecular formula C17H28BNO3 and a molecular weight of 305.23 g/mol. Its IUPAC name is cyclopentyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone.

Molecular Properties

Compound Namecyclopentyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone
PubChem CID131746028
Molecular FormulaC17H28BNO3
Molecular Weight305.23 g/mol
Exact Mass305.22
IUPAC Namecyclopentyl-[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)C3CCCC3)CC2)OC1(C)C
InChIInChI=1S/C17H28BNO3/c1-16(2)17(3,4)22-18(21-16)14-9-11-19(12-10-14)15(20)13-7-5-6-8-13/h9,13H,5-8,10-12H2,1-4H3
InChIKeyLWSQSSZNVNLSTB-UHFFFAOYSA-N
XLogP2.97
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.23
LogP ≤ 52.97
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
(4,4-Difluorocyclohexyl)(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydropyridin-1(2H)-yl)methanone
CID 166001227
2-(3-Methylbutyl)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-azaspiro[4.5]dec-7-en-1-one
CID 140813896
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
pyrrolidin-1-yl-[(1S)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]methanone
CID 155722816
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
Pyrrolidin-1-yl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]methanone
CID 155722976
pyrrolidin-1-yl-[(1R)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]methanone
CID 155722978
1-[4-(4,4,5,5-tetraethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 159851194
N,N-dimethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]acetamide
CID 167527244
N,N-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-ene-1-carboxamide
CID 168841916

Frequently Asked Questions

What is the IUPAC name of cyclopentyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
The IUPAC name of cyclopentyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone (CID 131746028) is cyclopentyl-[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 cyclopentyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
The canonical SMILES for cyclopentyl-[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)C3CCCC3)CC2)OC1(C)C.
What is the InChIKey of cyclopentyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
The InChIKey is LWSQSSZNVNLSTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28BNO3/c1-16(2)17(3,4)22-18(21-16)14-9-11-19(12-10-14)15(20)13-7-5-6-8-13/h9,13H,5-8,10-12H2,1-4H3.
What are the key properties of cyclopentyl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,6-dihydro-2H-pyridin-1-yl]methanone?
cyclopentyl-[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 305.23 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl-[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 131746028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).