tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)pyrrolidine-1-carboxylate

C20H36FNO5Si — CID 70276878

IUPACtert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)pyrrolidine-1-carboxylate
SMILESCCOC(=O)C(F)=C[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H36FNO5Si/c1-10-25-17(23)16(21)12-14-11-15(27-28(8,9)20(5,6)7)13-22(14)18(24)26-19(2,3)4/h12,14-15H,10-11,13H2,1-9H3/t14-,15+/m0/s1
InChIKeyPDQBRJWQJVGSSS-LSDHHAIUSA-N
MW417.59 g/mol
LogP4.80
Rot. Bonds5

About tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)pyrrolidine-1-carboxylate

tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)pyrrolidine-1-carboxylate (PubChem CID 70276878) has the molecular formula C20H36FNO5Si and a molecular weight of 417.59 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)pyrrolidine-1-carboxylate
PubChem CID70276878
Molecular FormulaC20H36FNO5Si
Molecular Weight417.59 g/mol
Exact Mass417.23
IUPAC Nametert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)pyrrolidine-1-carboxylate
SMILESCCOC(=O)C(F)=C[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H36FNO5Si/c1-10-25-17(23)16(21)12-14-11-15(27-28(8,9)20(5,6)7)13-22(14)18(24)26-19(2,3)4/h12,14-15H,10-11,13H2,1-9H3/t14-,15+/m0/s1
InChIKeyPDQBRJWQJVGSSS-LSDHHAIUSA-N
XLogP4.80
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.59
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

prop-2-enyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-fluoroprop-1-enyl)pyrrolidine-1-carboxylate
CID 57081767
Tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-2-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)pyrrolidine-1-carboxylate
CID 57131425
prop-2-enyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(E)-3-fluoroprop-1-enyl]pyrrolidine-1-carboxylate
CID 67809870
tert-butyl (2S)-2-[(Z,1R)-1-[tert-butyl(dimethyl)silyl]oxy-4-ethoxy-4-oxobut-2-enyl]pyrrolidine-1-carboxylate
CID 11058744
tert-butyl (2S,4R)-4-{[tert-butyl(dimethyl)silyl]oxy}-2-[(1E)-3-ethoxy-3-oxoprop-1-en-1-yl]pyrrolidine-1-carboxylate
CID 10692325
(2R,4R)-N-tert-butoxycarbonyl-4-tert-butyldimethylsiloxy-2-[(E)-2-ethoxycarbonylvinyl]-pyrrolidine
CID 22855968
(2R,4R)-N-tert-butoxycarbonyl-4-tert-butyldimethylsiloxy-2-[(E)-3-ethoxycarbonylallyl]pyrrolidine
CID 22864771
tert-butyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-ethoxy-3-oxoprop-1-enyl)pyrrolidine-1-carboxylate
CID 54249223
(2S,4R)-1-allyloxycarbonyl-4-t-butyldimethylsilyloxy-2-(3-methoxy-3-oxo-1-propenyl)pyrrolidine
CID 54265678
tert-butyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(4-ethoxy-4-oxobut-2-enyl)pyrrolidine-1-carboxylate
CID 54274439
Prop-2-enyl 4-[tert-butyl(dimethyl)silyl]oxy-2-(3-ethoxy-2-methyl-3-oxoprop-1-enyl)pyrrolidine-1-carboxylate
CID 56974903
Tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-2-(3-ethoxy-3-oxoprop-1-enyl)pyrrolidine-1-carboxylate
CID 57011082

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)pyrrolidine-1-carboxylate (CID 70276878) is tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)pyrrolidine-1-carboxylate is CCOC(=O)C(F)=C[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)pyrrolidine-1-carboxylate?
The InChIKey is PDQBRJWQJVGSSS-LSDHHAIUSA-N. The full InChI is InChI=1S/C20H36FNO5Si/c1-10-25-17(23)16(21)12-14-11-15(27-28(8,9)20(5,6)7)13-22(14)18(24)26-19(2,3)4/h12,14-15H,10-11,13H2,1-9H3/t14-,15+/m0/s1.
What are the key properties of tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)pyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)pyrrolidine-1-carboxylate has a molecular weight of 417.59 g/mol, XLogP of 4.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 70276878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).