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

C17H28BF2NO4 — CID 165471053

IUPACtert-butyl 4,4-difluoro-2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)(F)CC1/C=C/B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C17H28BF2NO4/c1-14(2,3)23-13(22)21-11-17(19,20)10-12(21)8-9-18-24-15(4,5)16(6,7)25-18/h8-9,12H,10-11H2,1-7H3/b9-8+
InChIKeyXNSADIYHBFYKCV-CMDGGOBGSA-N
MW359.22 g/mol
LogP3.82
Rot. Bonds2

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

tert-butyl 4,4-difluoro-2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrrolidine-1-carboxylate (PubChem CID 165471053) has the molecular formula C17H28BF2NO4 and a molecular weight of 359.22 g/mol. Its IUPAC name is tert-butyl 4,4-difluoro-2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4,4-difluoro-2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrrolidine-1-carboxylate
PubChem CID165471053
Molecular FormulaC17H28BF2NO4
Molecular Weight359.22 g/mol
Exact Mass359.21
IUPAC Nametert-butyl 4,4-difluoro-2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)(F)CC1/C=C/B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C17H28BF2NO4/c1-14(2,3)23-13(22)21-11-17(19,20)10-12(21)8-9-18-24-15(4,5)16(6,7)25-18/h8-9,12H,10-11H2,1-7H3/b9-8+
InChIKeyXNSADIYHBFYKCV-CMDGGOBGSA-N
XLogP3.82
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.22
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4,4-difluoro-2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 4,4-difluoro-2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrrolidine-1-carboxylate (CID 165471053) is tert-butyl 4,4-difluoro-2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4,4-difluoro-2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 4,4-difluoro-2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(F)(F)CC1/C=C/B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of tert-butyl 4,4-difluoro-2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrrolidine-1-carboxylate?
The InChIKey is XNSADIYHBFYKCV-CMDGGOBGSA-N. The full InChI is InChI=1S/C17H28BF2NO4/c1-14(2,3)23-13(22)21-11-17(19,20)10-12(21)8-9-18-24-15(4,5)16(6,7)25-18/h8-9,12H,10-11H2,1-7H3/b9-8+.
What are the key properties of tert-butyl 4,4-difluoro-2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrrolidine-1-carboxylate?
tert-butyl 4,4-difluoro-2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrrolidine-1-carboxylate has a molecular weight of 359.22 g/mol, XLogP of 3.82, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4,4-difluoro-2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 165471053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).