prop-2-enyl (2R,4R)-2-[2-[2-(1-dimethylsilyloxy-2,2-dimethylpropyl)imidazol-1-yl]ethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate

C21H37N3O6SSi — CID 173325481

IUPACprop-2-enyl (2R,4R)-2-[2-[2-(1-dimethylsilyloxy-2,2-dimethylpropyl)imidazol-1-yl]ethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1C[C@H](OS(C)(=O)=O)C[C@H]1CCn1ccnc1C(O[SiH](C)C)C(C)(C)C
InChIInChI=1S/C21H37N3O6SSi/c1-8-13-28-20(25)24-15-17(29-31(5,26)27)14-16(24)9-11-23-12-10-22-19(23)18(21(2,3)4)30-32(6)7/h8,10,12,16-18,32H,1,9,11,13-15H2,2-7H3/t16-,17-,18?/m1/s1
InChIKeyXYRKQPPFBPNYQG-OWZOALSMSA-N
MW487.70 g/mol
LogP3.10
Rot. Bonds10

About prop-2-enyl (2R,4R)-2-[2-[2-(1-dimethylsilyloxy-2,2-dimethylpropyl)imidazol-1-yl]ethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate

prop-2-enyl (2R,4R)-2-[2-[2-(1-dimethylsilyloxy-2,2-dimethylpropyl)imidazol-1-yl]ethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate (PubChem CID 173325481) has the molecular formula C21H37N3O6SSi and a molecular weight of 487.70 g/mol. Its IUPAC name is prop-2-enyl (2R,4R)-2-[2-[2-(1-dimethylsilyloxy-2,2-dimethylpropyl)imidazol-1-yl]ethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (2R,4R)-2-[2-[2-(1-dimethylsilyloxy-2,2-dimethylpropyl)imidazol-1-yl]ethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate
PubChem CID173325481
Molecular FormulaC21H37N3O6SSi
Molecular Weight487.70 g/mol
Exact Mass487.22
IUPAC Nameprop-2-enyl (2R,4R)-2-[2-[2-(1-dimethylsilyloxy-2,2-dimethylpropyl)imidazol-1-yl]ethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1C[C@H](OS(C)(=O)=O)C[C@H]1CCn1ccnc1C(O[SiH](C)C)C(C)(C)C
InChIInChI=1S/C21H37N3O6SSi/c1-8-13-28-20(25)24-15-17(29-31(5,26)27)14-16(24)9-11-23-12-10-22-19(23)18(21(2,3)4)30-32(6)7/h8,10,12,16-18,32H,1,9,11,13-15H2,2-7H3/t16-,17-,18?/m1/s1
InChIKeyXYRKQPPFBPNYQG-OWZOALSMSA-N
XLogP3.10
TPSA99.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.70
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

prop-2-enyl (2R,4R)-2-[2-[2-(1,3-dioxoisoindol-2-yl)imidazol-1-yl]ethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate
CID 54080198
prop-2-enyl (2S,4R)-2-(hydroxymethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate
CID 18639172
prop-2-enyl (2R,4R)-2-[2-(4-carbamoylimidazol-1-yl)ethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate
CID 54497513
prop-2-enyl (2S,4R)-2-[[2-(carbamoylamino)-2-oxoethoxy]methyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate
CID 57004862
prop-2-enyl (2S,4R)-2-[2-[[(2-methylpropan-2-yl)oxyamino]methyl]-1,3-thiazol-4-yl]-4-methylsulfonyloxypyrrolidine-1-carboxylate
CID 86756329
prop-2-enyl 4-[tert-butyl(dimethyl)silyl]oxy-2-[(2R)-2-hydroxypropyl]pyrrolidine-1-carboxylate
CID 67752118
prop-2-enyl (2R,4S)-4-benzoylsulfanyl-2-[2-(2-carbamoylimidazol-1-yl)ethyl]pyrrolidine-1-carboxylate
CID 57258433
prop-2-enyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(imidazo[1,2-b]pyrazol-1-ylmethyl)pyrrolidine-1-carboxylate
CID 18652162
prop-2-enyl 4-hydroxy-2-(2-imidazol-1-ylethyl)pyrrolidine-1-carboxylate
CID 19971456
2-O-diphenylphosphoryl 1-O-prop-2-enyl 4-methylsulfonyloxypyrrolidine-1,2-dicarboxylate
CID 54327489
(4-nitrophenyl)methyl (2S,4R)-4-methylsulfonyloxy-2-[(2-oxo-2-prop-2-enoxyethoxy)methyl]pyrrolidine-1-carboxylate
CID 18642547
tert-butyl (2R,4S)-4-methylsulfonyloxy-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
CID 86629965

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2R,4R)-2-[2-[2-(1-dimethylsilyloxy-2,2-dimethylpropyl)imidazol-1-yl]ethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate?
The IUPAC name of prop-2-enyl (2R,4R)-2-[2-[2-(1-dimethylsilyloxy-2,2-dimethylpropyl)imidazol-1-yl]ethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate (CID 173325481) is prop-2-enyl (2R,4R)-2-[2-[2-(1-dimethylsilyloxy-2,2-dimethylpropyl)imidazol-1-yl]ethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate.
What is the SMILES notation for prop-2-enyl (2R,4R)-2-[2-[2-(1-dimethylsilyloxy-2,2-dimethylpropyl)imidazol-1-yl]ethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate?
The canonical SMILES for prop-2-enyl (2R,4R)-2-[2-[2-(1-dimethylsilyloxy-2,2-dimethylpropyl)imidazol-1-yl]ethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate is C=CCOC(=O)N1C[C@H](OS(C)(=O)=O)C[C@H]1CCn1ccnc1C(O[SiH](C)C)C(C)(C)C.
What is the InChIKey of prop-2-enyl (2R,4R)-2-[2-[2-(1-dimethylsilyloxy-2,2-dimethylpropyl)imidazol-1-yl]ethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate?
The InChIKey is XYRKQPPFBPNYQG-OWZOALSMSA-N. The full InChI is InChI=1S/C21H37N3O6SSi/c1-8-13-28-20(25)24-15-17(29-31(5,26)27)14-16(24)9-11-23-12-10-22-19(23)18(21(2,3)4)30-32(6)7/h8,10,12,16-18,32H,1,9,11,13-15H2,2-7H3/t16-,17-,18?/m1/s1.
What are the key properties of prop-2-enyl (2R,4R)-2-[2-[2-(1-dimethylsilyloxy-2,2-dimethylpropyl)imidazol-1-yl]ethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate?
prop-2-enyl (2R,4R)-2-[2-[2-(1-dimethylsilyloxy-2,2-dimethylpropyl)imidazol-1-yl]ethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate has a molecular weight of 487.70 g/mol, XLogP of 3.10, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2R,4R)-2-[2-[2-(1-dimethylsilyloxy-2,2-dimethylpropyl)imidazol-1-yl]ethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate is sourced from PubChem (CID 173325481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).