benzyl 7-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2,5-diazaspiro[3.4]octane-2-carboxylate

C21H28BFN2O4 — CID 171113306

IUPACbenzyl 7-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2,5-diazaspiro[3.4]octane-2-carboxylate
SMILESCC1(C)OB(C(F)=C2CNC3(C2)CN(C(=O)OCc2ccccc2)C3)OC1(C)C
InChIInChI=1S/C21H28BFN2O4/c1-19(2)20(3,4)29-22(28-19)17(23)16-10-21(24-11-16)13-25(14-21)18(26)27-12-15-8-6-5-7-9-15/h5-9,24H,10-14H2,1-4H3
InChIKeyGHQLWJYRCUPVNO-UHFFFAOYSA-N
MW402.28 g/mol
LogP3.23
Rot. Bonds3

About benzyl 7-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2,5-diazaspiro[3.4]octane-2-carboxylate

benzyl 7-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2,5-diazaspiro[3.4]octane-2-carboxylate (PubChem CID 171113306) has the molecular formula C21H28BFN2O4 and a molecular weight of 402.28 g/mol. Its IUPAC name is benzyl 7-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2,5-diazaspiro[3.4]octane-2-carboxylate.

Molecular Properties

Compound Namebenzyl 7-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2,5-diazaspiro[3.4]octane-2-carboxylate
PubChem CID171113306
Molecular FormulaC21H28BFN2O4
Molecular Weight402.28 g/mol
Exact Mass402.21
IUPAC Namebenzyl 7-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2,5-diazaspiro[3.4]octane-2-carboxylate
SMILESCC1(C)OB(C(F)=C2CNC3(C2)CN(C(=O)OCc2ccccc2)C3)OC1(C)C
InChIInChI=1S/C21H28BFN2O4/c1-19(2)20(3,4)29-22(28-19)17(23)16-10-21(24-11-16)13-25(14-21)18(26)27-12-15-8-6-5-7-9-15/h5-9,24H,10-14H2,1-4H3
InChIKeyGHQLWJYRCUPVNO-UHFFFAOYSA-N
XLogP3.23
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.28
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-O-benzyl 5-O-tert-butyl 7-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2,5-diazaspiro[3.4]octane-2,5-dicarboxylate
CID 171113305
benzyl 4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]piperidine-1-carboxylate
CID 171111809
benzyl 3-methyl-3-(methylsulfinylmethyl)azetidine-1-carboxylate
CID 167741929
benzyl 3,3-dimethylpiperazine-1-carboxylate
CID 51358536
3-methyl-1-phenylmethoxycarbonylazetidine-3-carboxylate
CID 91666202
3-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 171113834
benzyl 3-ethoxy-3-methylazetidine-1-carboxylate
CID 130804628
benzyl (4R)-2-oxo-1,7-diazaspiro[3.4]octane-7-carboxylate
CID 97169065
benzyl 2-oxo-1,7-diazaspiro[3.4]octane-7-carboxylate
CID 71649492
benzyl 2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-2,3-dihydroindole-1-carboxylate
CID 171110489
benzyl 3-fluoro-3-formylazetidine-1-carboxylate
CID 105498785
benzyl 3-methyl-3-methylsulfonyloxyazetidine-1-carboxylate
CID 71304130

Frequently Asked Questions

What is the IUPAC name of benzyl 7-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2,5-diazaspiro[3.4]octane-2-carboxylate?
The IUPAC name of benzyl 7-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2,5-diazaspiro[3.4]octane-2-carboxylate (CID 171113306) is benzyl 7-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2,5-diazaspiro[3.4]octane-2-carboxylate.
What is the SMILES notation for benzyl 7-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2,5-diazaspiro[3.4]octane-2-carboxylate?
The canonical SMILES for benzyl 7-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2,5-diazaspiro[3.4]octane-2-carboxylate is CC1(C)OB(C(F)=C2CNC3(C2)CN(C(=O)OCc2ccccc2)C3)OC1(C)C.
What is the InChIKey of benzyl 7-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2,5-diazaspiro[3.4]octane-2-carboxylate?
The InChIKey is GHQLWJYRCUPVNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28BFN2O4/c1-19(2)20(3,4)29-22(28-19)17(23)16-10-21(24-11-16)13-25(14-21)18(26)27-12-15-8-6-5-7-9-15/h5-9,24H,10-14H2,1-4H3.
What are the key properties of benzyl 7-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2,5-diazaspiro[3.4]octane-2-carboxylate?
benzyl 7-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2,5-diazaspiro[3.4]octane-2-carboxylate has a molecular weight of 402.28 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 7-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2,5-diazaspiro[3.4]octane-2-carboxylate is sourced from PubChem (CID 171113306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).