tert-butyl 3-[2-fluoro-1-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrrolidine-1-carboxylate

C23H33BFNO4 — CID 171112736

IUPACtert-butyl 3-[2-fluoro-1-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=C(F)B2OC(C)(C)C(C)(C)O2)c2ccccc2)C1
InChIInChI=1S/C23H33BFNO4/c1-21(2,3)28-20(27)26-14-13-17(15-26)18(16-11-9-8-10-12-16)19(25)24-29-22(4,5)23(6,7)30-24/h8-12,17H,13-15H2,1-7H3
InChIKeyBGUYNLIUBHHDME-UHFFFAOYSA-N
MW417.33 g/mol
LogP5.26
Rot. Bonds3

About tert-butyl 3-[2-fluoro-1-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrrolidine-1-carboxylate

tert-butyl 3-[2-fluoro-1-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrrolidine-1-carboxylate (PubChem CID 171112736) has the molecular formula C23H33BFNO4 and a molecular weight of 417.33 g/mol. Its IUPAC name is tert-butyl 3-[2-fluoro-1-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-fluoro-1-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrrolidine-1-carboxylate
PubChem CID171112736
Molecular FormulaC23H33BFNO4
Molecular Weight417.33 g/mol
Exact Mass417.25
IUPAC Nametert-butyl 3-[2-fluoro-1-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(=C(F)B2OC(C)(C)C(C)(C)O2)c2ccccc2)C1
InChIInChI=1S/C23H33BFNO4/c1-21(2,3)28-20(27)26-14-13-17(15-26)18(16-11-9-8-10-12-16)19(25)24-29-22(4,5)23(6,7)30-24/h8-12,17H,13-15H2,1-7H3
InChIKeyBGUYNLIUBHHDME-UHFFFAOYSA-N
XLogP5.26
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.33
LogP ≤ 55.26
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

3-(3-(Tert-butoxycarbonylamino)propyl)phenylboronic acid pinacol ester
CID 59268472
1,1-Dimethylethyl 1,3-dihydro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-isoindole-2-carboxylate
CID 59463255
Tert-butyl1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 68164790
tert-Butyl 4-fluoro-4-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine-1-carboxylate
CID 89735167
Tert-butyl 3-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)azetidine-1-carboxylate
CID 90202778
Carbamic acid, N-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propyl]-, 1,1-dimethylethyl ester
CID 123797854
Tert-butyl 4-(4-fluorophenyl)piperidine-1-carboxylate
CID 11312007
tert-butyl (E)-2-(3-(4-fluorophenyl)allyl)pyrrolidine-1-carboxylate
CID 19367165
1-Boc-3-Phenyl-pyrrolidine
CID 11230388
Tert-butyl 3-(4-fluorophenyl)pyrrolidine-1-carboxylate
CID 46911902
Tert-butyl 3-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrrolidine-1-carboxylate
CID 155978461
Potassium ((1-(tert-butoxycarbonyl)-3-phenylpyrrolidin-3-yl)methyl)trifluoroborate
CID 165980555

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-fluoro-1-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-fluoro-1-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrrolidine-1-carboxylate (CID 171112736) is tert-butyl 3-[2-fluoro-1-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-fluoro-1-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-fluoro-1-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(=C(F)B2OC(C)(C)C(C)(C)O2)c2ccccc2)C1.
What is the InChIKey of tert-butyl 3-[2-fluoro-1-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrrolidine-1-carboxylate?
The InChIKey is BGUYNLIUBHHDME-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33BFNO4/c1-21(2,3)28-20(27)26-14-13-17(15-26)18(16-11-9-8-10-12-16)19(25)24-29-22(4,5)23(6,7)30-24/h8-12,17H,13-15H2,1-7H3.
What are the key properties of tert-butyl 3-[2-fluoro-1-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[2-fluoro-1-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrrolidine-1-carboxylate has a molecular weight of 417.33 g/mol, XLogP of 5.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-fluoro-1-phenyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 171112736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).