2-methyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-azaspiro[4.5]dec-7-en-1-one

C16H26BNO3 — CID 176864381

IUPAC2-methyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-azaspiro[4.5]dec-7-en-1-one
SMILESCN1CCC2(CC=C(B3OC(C)(C)C(C)(C)O3)CC2)C1=O
InChIInChI=1S/C16H26BNO3/c1-14(2)15(3,4)21-17(20-14)12-6-8-16(9-7-12)10-11-18(5)13(16)19/h6H,7-11H2,1-5H3
InChIKeyRTZNKHOSJLOBPQ-UHFFFAOYSA-N
MW291.20 g/mol
LogP2.58
Rot. Bonds1

About 2-methyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-azaspiro[4.5]dec-7-en-1-one

2-methyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-azaspiro[4.5]dec-7-en-1-one (PubChem CID 176864381) has the molecular formula C16H26BNO3 and a molecular weight of 291.20 g/mol. Its IUPAC name is 2-methyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-azaspiro[4.5]dec-7-en-1-one.

Molecular Properties

Compound Name2-methyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-azaspiro[4.5]dec-7-en-1-one
PubChem CID176864381
Molecular FormulaC16H26BNO3
Molecular Weight291.20 g/mol
Exact Mass291.20
IUPAC Name2-methyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-azaspiro[4.5]dec-7-en-1-one
SMILESCN1CCC2(CC=C(B3OC(C)(C)C(C)(C)O3)CC2)C1=O
InChIInChI=1S/C16H26BNO3/c1-14(2)15(3,4)21-17(20-14)12-6-8-16(9-7-12)10-11-18(5)13(16)19/h6H,7-11H2,1-5H3
InChIKeyRTZNKHOSJLOBPQ-UHFFFAOYSA-N
XLogP2.58
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.20
LogP ≤ 52.58
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

2,2-Dimethyl-1-(3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-azabicyclo[3.2.1]oct-2-en-8-yl)propan-1-one
CID 89896999
cyclopentyl(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydropyridin-1(2H)-yl)methanone
CID 131746028
3,3-Diethyl-1-methyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azaspiro[4.5]dec-7-en-2-one
CID 140813854
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
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
(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
5-Methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-azaspiro[3.4]oct-2-en-6-one
CID 179138764

Frequently Asked Questions

What is the IUPAC name of 2-methyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-azaspiro[4.5]dec-7-en-1-one?
The IUPAC name of 2-methyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-azaspiro[4.5]dec-7-en-1-one (CID 176864381) is 2-methyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-azaspiro[4.5]dec-7-en-1-one.
What is the SMILES notation for 2-methyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-azaspiro[4.5]dec-7-en-1-one?
The canonical SMILES for 2-methyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-azaspiro[4.5]dec-7-en-1-one is CN1CCC2(CC=C(B3OC(C)(C)C(C)(C)O3)CC2)C1=O.
What is the InChIKey of 2-methyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-azaspiro[4.5]dec-7-en-1-one?
The InChIKey is RTZNKHOSJLOBPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BNO3/c1-14(2)15(3,4)21-17(20-14)12-6-8-16(9-7-12)10-11-18(5)13(16)19/h6H,7-11H2,1-5H3.
What are the key properties of 2-methyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-azaspiro[4.5]dec-7-en-1-one?
2-methyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-azaspiro[4.5]dec-7-en-1-one has a molecular weight of 291.20 g/mol, XLogP of 2.58, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-azaspiro[4.5]dec-7-en-1-one is sourced from PubChem (CID 176864381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).