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

C26H36BFN2O6 — CID 171113305

IUPAC2-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
SMILESCC(C)(C)OC(=O)N1CC(=C(F)B2OC(C)(C)C(C)(C)O2)CC12CN(C(=O)OCc1ccccc1)C2
InChIInChI=1S/C26H36BFN2O6/c1-23(2,3)34-22(32)30-14-19(20(28)27-35-24(4,5)25(6,7)36-27)13-26(30)16-29(17-26)21(31)33-15-18-11-9-8-10-12-18/h8-12H,13-17H2,1-7H3
InChIKeyZVHHJEKHOKBFCR-UHFFFAOYSA-N
MW502.39 g/mol
LogP4.87
Rot. Bonds3

About 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

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 (PubChem CID 171113305) has the molecular formula C26H36BFN2O6 and a molecular weight of 502.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID171113305
Molecular FormulaC26H36BFN2O6
Molecular Weight502.39 g/mol
Exact Mass502.27
IUPAC Name2-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
SMILESCC(C)(C)OC(=O)N1CC(=C(F)B2OC(C)(C)C(C)(C)O2)CC12CN(C(=O)OCc1ccccc1)C2
InChIInChI=1S/C26H36BFN2O6/c1-23(2,3)34-22(32)30-14-19(20(28)27-35-24(4,5)25(6,7)36-27)13-26(30)16-29(17-26)21(31)33-15-18-11-9-8-10-12-18/h8-12H,13-17H2,1-7H3
InChIKeyZVHHJEKHOKBFCR-UHFFFAOYSA-N
XLogP4.87
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.39
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
tert-butyl 4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2,2-dimethylpyrrolidine-1-carboxylate
CID 171113310
2-O-benzyl 5-O-tert-butyl 8-oxa-2,5-diazaspiro[3.5]nonane-2,5-dicarboxylate
CID 121226000
(5S)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-phenylmethoxycarbonyl-2,7-diazaspiro[3.4]octane-5-carboxylic acid
CID 155893633
4-O-benzyl 1-O-tert-butyl 2-(hydroxymethyl)-2-methylpiperazine-1,4-dicarboxylate
CID 178167001
6-O-benzyl 2-O-tert-butyl 8-fluoro-8-(hydroxymethyl)-2,6-diazaspiro[3.4]octane-2,6-dicarboxylate
CID 155893237
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-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]azetidine-1-carboxylate
CID 170985624
6-O-benzyl 2-O-tert-butyl 8-oxo-2,6,9-triazaspiro[4.5]decane-2,6-dicarboxylate
CID 71305336
1-O-benzyl 4-O-tert-butyl 2,2-dimethyl-5-oxopiperazine-1,4-dicarboxylate
CID 156708966
4-O-benzyl 9-O-tert-butyl 10,10-dimethyl-1-oxa-4,9-diazaspiro[5.5]undecane-4,9-dicarboxylate
CID 166543255
benzyl 3-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]azetidine-1-carboxylate
CID 165367597

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CC(=C(F)B2OC(C)(C)C(C)(C)O2)CC12CN(C(=O)OCc1ccccc1)C2.
What is the InChIKey of 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?
The InChIKey is ZVHHJEKHOKBFCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36BFN2O6/c1-23(2,3)34-22(32)30-14-19(20(28)27-35-24(4,5)25(6,7)36-27)13-26(30)16-29(17-26)21(31)33-15-18-11-9-8-10-12-18/h8-12H,13-17H2,1-7H3.
What are the key properties of 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?
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 has a molecular weight of 502.39 g/mol, XLogP of 4.87, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171113305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).