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

C20H34BNO3 — CID 140813854

IUPAC3,3-diethyl-1-methyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azaspiro[4.5]dec-7-en-2-one
SMILESCCC1(CC)CC2(CC=C(B3OC(C)(C)C(C)(C)O3)CC2)N(C)C1=O
InChIInChI=1S/C20H34BNO3/c1-8-19(9-2)14-20(22(7)16(19)23)12-10-15(11-13-20)21-24-17(3,4)18(5,6)25-21/h10H,8-9,11-14H2,1-7H3
InChIKeyMDBDGLFYUUUCNL-UHFFFAOYSA-N
MW347.31 g/mol
LogP4.14
Rot. Bonds3

About 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

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 (PubChem CID 140813854) has the molecular formula C20H34BNO3 and a molecular weight of 347.31 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3,3-diethyl-1-methyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azaspiro[4.5]dec-7-en-2-one
PubChem CID140813854
Molecular FormulaC20H34BNO3
Molecular Weight347.31 g/mol
Exact Mass347.26
IUPAC Name3,3-diethyl-1-methyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azaspiro[4.5]dec-7-en-2-one
SMILESCCC1(CC)CC2(CC=C(B3OC(C)(C)C(C)(C)O3)CC2)N(C)C1=O
InChIInChI=1S/C20H34BNO3/c1-8-19(9-2)14-20(22(7)16(19)23)12-10-15(11-13-20)21-24-17(3,4)18(5,6)25-21/h10H,8-9,11-14H2,1-7H3
InChIKeyMDBDGLFYUUUCNL-UHFFFAOYSA-N
XLogP4.14
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.31
LogP ≤ 54.14
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC1(CC)CC2(CC=C(B3OC(C)(C)C(C)(C)O3)CC2)N(C)C1=O.
What is the InChIKey of 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?
The InChIKey is MDBDGLFYUUUCNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34BNO3/c1-8-19(9-2)14-20(22(7)16(19)23)12-10-15(11-13-20)21-24-17(3,4)18(5,6)25-21/h10H,8-9,11-14H2,1-7H3.
What are the key properties of 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?
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 has a molecular weight of 347.31 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 140813854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).