tert-butyl 3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-6-azaspiro[3.5]nonane-6-carboxylate

C20H33BFNO4 — CID 171114097

IUPACtert-butyl 3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-6-azaspiro[3.5]nonane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC2(CCC2=C(F)B2OC(C)(C)C(C)(C)O2)C1
InChIInChI=1S/C20H33BFNO4/c1-17(2,3)25-16(24)23-12-8-10-20(13-23)11-9-14(20)15(22)21-26-18(4,5)19(6,7)27-21/h8-13H2,1-7H3
InChIKeyCPDBVCOTOVZWBG-UHFFFAOYSA-N
MW381.30 g/mol
LogP4.65
Rot. Bonds1

About tert-butyl 3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-6-azaspiro[3.5]nonane-6-carboxylate

tert-butyl 3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-6-azaspiro[3.5]nonane-6-carboxylate (PubChem CID 171114097) has the molecular formula C20H33BFNO4 and a molecular weight of 381.30 g/mol. Its IUPAC name is tert-butyl 3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-6-azaspiro[3.5]nonane-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-6-azaspiro[3.5]nonane-6-carboxylate
PubChem CID171114097
Molecular FormulaC20H33BFNO4
Molecular Weight381.30 g/mol
Exact Mass381.25
IUPAC Nametert-butyl 3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-6-azaspiro[3.5]nonane-6-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC2(CCC2=C(F)B2OC(C)(C)C(C)(C)O2)C1
InChIInChI=1S/C20H33BFNO4/c1-17(2,3)25-16(24)23-12-8-10-20(13-23)11-9-14(20)15(22)21-26-18(4,5)19(6,7)27-21/h8-13H2,1-7H3
InChIKeyCPDBVCOTOVZWBG-UHFFFAOYSA-N
XLogP4.65
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.30
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3,3-dimethyl-1-oxo-2,9-diazaspiro[4.5]decane-9-carboxylate
CID 59373529
1-O-tert-butyl 3-O-methyl (3S)-3-methylpiperidine-1,3-dicarboxylate
CID 86307189
tert-butyl (5R)-1-oxo-2,9-diazaspiro[4.5]decane-9-carboxylate
CID 86326950
tert-butyl 1-oxo-2,8-diazaspiro[5.5]undecane-8-carboxylate
CID 45074355
tert-butyl (3S)-3-chloro-3-methylpiperidine-1-carboxylate
CID 97171665
tert-butyl (3S)-3-amino-3-methylpiperidine-1-carboxylate;ethane
CID 155737634
tert-butyl 4-oxo-2,7-diazaspiro[4.5]decane-7-carboxylate
CID 83488478
tert-butyl 4,4-dimethylazepane-1-carboxylate
CID 65286456
1-O-tert-butyl 3-O-ethyl (3R)-3-methylpiperidine-1,3-dicarboxylate
CID 86306952
tert-butyl 4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2,2-dimethylpyrrolidine-1-carboxylate
CID 171113310
tert-butyl 3,3-difluoroazepane-1-carboxylate
CID 67979523
tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperidine-1-carboxylate
CID 71700020

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-6-azaspiro[3.5]nonane-6-carboxylate?
The IUPAC name of tert-butyl 3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-6-azaspiro[3.5]nonane-6-carboxylate (CID 171114097) is tert-butyl 3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-6-azaspiro[3.5]nonane-6-carboxylate.
What is the SMILES notation for tert-butyl 3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-6-azaspiro[3.5]nonane-6-carboxylate?
The canonical SMILES for tert-butyl 3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-6-azaspiro[3.5]nonane-6-carboxylate is CC(C)(C)OC(=O)N1CCCC2(CCC2=C(F)B2OC(C)(C)C(C)(C)O2)C1.
What is the InChIKey of tert-butyl 3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-6-azaspiro[3.5]nonane-6-carboxylate?
The InChIKey is CPDBVCOTOVZWBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33BFNO4/c1-17(2,3)25-16(24)23-12-8-10-20(13-23)11-9-14(20)15(22)21-26-18(4,5)19(6,7)27-21/h8-13H2,1-7H3.
What are the key properties of tert-butyl 3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-6-azaspiro[3.5]nonane-6-carboxylate?
tert-butyl 3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-6-azaspiro[3.5]nonane-6-carboxylate has a molecular weight of 381.30 g/mol, XLogP of 4.65, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-6-azaspiro[3.5]nonane-6-carboxylate is sourced from PubChem (CID 171114097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).