8-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-1-methyl-1-azaspiro[4.5]decan-2-one

C17H27BFNO3 — CID 171113812

IUPAC8-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-1-methyl-1-azaspiro[4.5]decan-2-one
SMILESCN1C(=O)CCC12CCC(=C(F)B1OC(C)(C)C(C)(C)O1)CC2
InChIInChI=1S/C17H27BFNO3/c1-15(2)16(3,4)23-18(22-15)14(19)12-6-9-17(10-7-12)11-8-13(21)20(17)5/h6-11H2,1-5H3/b14-12-
InChIKeyMVYXBVDCPOBRCK-OWBHPGMISA-N
MW323.22 g/mol
LogP3.41
Rot. Bonds1

About 8-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-1-methyl-1-azaspiro[4.5]decan-2-one

8-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-1-methyl-1-azaspiro[4.5]decan-2-one (PubChem CID 171113812) has the molecular formula C17H27BFNO3 and a molecular weight of 323.22 g/mol. Its IUPAC name is 8-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-1-methyl-1-azaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name8-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-1-methyl-1-azaspiro[4.5]decan-2-one
PubChem CID171113812
Molecular FormulaC17H27BFNO3
Molecular Weight323.22 g/mol
Exact Mass323.21
IUPAC Name8-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-1-methyl-1-azaspiro[4.5]decan-2-one
SMILESCN1C(=O)CCC12CCC(=C(F)B1OC(C)(C)C(C)(C)O1)CC2
InChIInChI=1S/C17H27BFNO3/c1-15(2)16(3,4)23-18(22-15)14(19)12-6-9-17(10-7-12)11-8-13(21)20(17)5/h6-11H2,1-5H3/b14-12-
InChIKeyMVYXBVDCPOBRCK-OWBHPGMISA-N
XLogP3.41
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.22
LogP ≤ 53.41
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 8-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-1-methyl-1-azaspiro[4.5]decan-2-one?
The IUPAC name of 8-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-1-methyl-1-azaspiro[4.5]decan-2-one (CID 171113812) is 8-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-1-methyl-1-azaspiro[4.5]decan-2-one.
What is the SMILES notation for 8-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-1-methyl-1-azaspiro[4.5]decan-2-one?
The canonical SMILES for 8-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-1-methyl-1-azaspiro[4.5]decan-2-one is CN1C(=O)CCC12CCC(=C(F)B1OC(C)(C)C(C)(C)O1)CC2.
What is the InChIKey of 8-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-1-methyl-1-azaspiro[4.5]decan-2-one?
The InChIKey is MVYXBVDCPOBRCK-OWBHPGMISA-N. The full InChI is InChI=1S/C17H27BFNO3/c1-15(2)16(3,4)23-18(22-15)14(19)12-6-9-17(10-7-12)11-8-13(21)20(17)5/h6-11H2,1-5H3/b14-12-.
What are the key properties of 8-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-1-methyl-1-azaspiro[4.5]decan-2-one?
8-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-1-methyl-1-azaspiro[4.5]decan-2-one has a molecular weight of 323.22 g/mol, XLogP of 3.41, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-1-methyl-1-azaspiro[4.5]decan-2-one is sourced from PubChem (CID 171113812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).