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

C20H34BNO3 — CID 140813896

IUPAC2-(3-methylbutyl)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-azaspiro[4.5]dec-7-en-1-one
SMILESCC(C)CCN1CCC2(CC=C(B3OC(C)(C)C(C)(C)O3)CC2)C1=O
InChIInChI=1S/C20H34BNO3/c1-15(2)9-13-22-14-12-20(17(22)23)10-7-16(8-11-20)21-24-18(3,4)19(5,6)25-21/h7,15H,8-14H2,1-6H3
InChIKeyOMESQPFHFCIPFC-UHFFFAOYSA-N
MW347.31 g/mol
LogP3.99
Rot. Bonds4

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

2-(3-methylbutyl)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-azaspiro[4.5]dec-7-en-1-one (PubChem CID 140813896) has the molecular formula C20H34BNO3 and a molecular weight of 347.31 g/mol. Its IUPAC name is 2-(3-methylbutyl)-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-(3-methylbutyl)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-azaspiro[4.5]dec-7-en-1-one
PubChem CID140813896
Molecular FormulaC20H34BNO3
Molecular Weight347.31 g/mol
Exact Mass347.26
IUPAC Name2-(3-methylbutyl)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-azaspiro[4.5]dec-7-en-1-one
SMILESCC(C)CCN1CCC2(CC=C(B3OC(C)(C)C(C)(C)O3)CC2)C1=O
InChIInChI=1S/C20H34BNO3/c1-15(2)9-13-22-14-12-20(17(22)23)10-7-16(8-11-20)21-24-18(3,4)19(5,6)25-21/h7,15H,8-14H2,1-6H3
InChIKeyOMESQPFHFCIPFC-UHFFFAOYSA-N
XLogP3.99
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.31
LogP ≤ 53.99
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

1-[3,4-Dimethyl-7-(methylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-5-enyl]pyrrolidin-2-one
CID 123468814
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
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
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

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutyl)-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-(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) is 2-(3-methylbutyl)-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-(3-methylbutyl)-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-(3-methylbutyl)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-azaspiro[4.5]dec-7-en-1-one is CC(C)CCN1CCC2(CC=C(B3OC(C)(C)C(C)(C)O3)CC2)C1=O.
What is the InChIKey of 2-(3-methylbutyl)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-azaspiro[4.5]dec-7-en-1-one?
The InChIKey is OMESQPFHFCIPFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34BNO3/c1-15(2)9-13-22-14-12-20(17(22)23)10-7-16(8-11-20)21-24-18(3,4)19(5,6)25-21/h7,15H,8-14H2,1-6H3.
What are the key properties of 2-(3-methylbutyl)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-azaspiro[4.5]dec-7-en-1-one?
2-(3-methylbutyl)-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 347.31 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutyl)-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 140813896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).