tert-butyl 4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2,2-dimethylpyrrolidine-1-carboxylate

C18H31BFNO4 — CID 171113310

IUPACtert-butyl 4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2,2-dimethylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(=C(F)B2OC(C)(C)C(C)(C)O2)CC1(C)C
InChIInChI=1S/C18H31BFNO4/c1-15(2,3)23-14(22)21-11-12(10-16(21,4)5)13(20)19-24-17(6,7)18(8,9)25-19/h10-11H2,1-9H3
InChIKeyZRIGYUCHFBTSJT-UHFFFAOYSA-N
MW355.26 g/mol
LogP4.26
Rot. Bonds1

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

tert-butyl 4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2,2-dimethylpyrrolidine-1-carboxylate (PubChem CID 171113310) has the molecular formula C18H31BFNO4 and a molecular weight of 355.26 g/mol. Its IUPAC name is tert-butyl 4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2,2-dimethylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2,2-dimethylpyrrolidine-1-carboxylate
PubChem CID171113310
Molecular FormulaC18H31BFNO4
Molecular Weight355.26 g/mol
Exact Mass355.23
IUPAC Nametert-butyl 4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2,2-dimethylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(=C(F)B2OC(C)(C)C(C)(C)O2)CC1(C)C
InChIInChI=1S/C18H31BFNO4/c1-15(2,3)23-14(22)21-11-12(10-16(21,4)5)13(20)19-24-17(6,7)18(8,9)25-19/h10-11H2,1-9H3
InChIKeyZRIGYUCHFBTSJT-UHFFFAOYSA-N
XLogP4.26
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.26
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2,2-dimethylpyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
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
tert-butyl 2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylate
CID 171110226
tert-butyl 4-[5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]furan-2-yl]piperazine-1-carboxylate
CID 171111347
methyl 2-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclopentyl]acetate
CID 171113528
tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate
CID 15836637
methyl 3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2,2-dimethylpyrrolidine-1-carboxylate
CID 171114614
2-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]spiro[3.3]heptane-6-carboxylic acid
CID 171113403
tert-butyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azaspiro[3.5]non-6-ene-1-carboxylate
CID 155894590
tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-azaspiro[3.4]oct-6-ene-2-carboxylate
CID 147718211
4-[3-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]cyclobutyl]benzoic acid
CID 171112641
tert-butyl 5-oxo-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-pyrrole-1-carboxylate
CID 138110424

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2,2-dimethylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2,2-dimethylpyrrolidine-1-carboxylate (CID 171113310) is tert-butyl 4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2,2-dimethylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2,2-dimethylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2,2-dimethylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(=C(F)B2OC(C)(C)C(C)(C)O2)CC1(C)C.
What is the InChIKey of tert-butyl 4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2,2-dimethylpyrrolidine-1-carboxylate?
The InChIKey is ZRIGYUCHFBTSJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31BFNO4/c1-15(2,3)23-14(22)21-11-12(10-16(21,4)5)13(20)19-24-17(6,7)18(8,9)25-19/h10-11H2,1-9H3.
What are the key properties of tert-butyl 4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2,2-dimethylpyrrolidine-1-carboxylate?
tert-butyl 4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2,2-dimethylpyrrolidine-1-carboxylate has a molecular weight of 355.26 g/mol, XLogP of 4.26, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[fluoro-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methylidene]-2,2-dimethylpyrrolidine-1-carboxylate is sourced from PubChem (CID 171113310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).