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

C15H22N4O6S — CID 54497513

IUPACprop-2-enyl (2R,4R)-2-[2-(4-carbamoylimidazol-1-yl)ethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1C[C@H](OS(C)(=O)=O)C[C@H]1CCn1cnc(C(N)=O)c1
InChIInChI=1S/C15H22N4O6S/c1-3-6-24-15(21)19-8-12(25-26(2,22)23)7-11(19)4-5-18-9-13(14(16)20)17-10-18/h3,9-12H,1,4-8H2,2H3,(H2,16,20)/t11-,12-/m1/s1
InChIKeyYADSDEDKVHZVAL-VXGBXAGGSA-N
MW386.43 g/mol
LogP0.11
Rot. Bonds8

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

prop-2-enyl (2R,4R)-2-[2-(4-carbamoylimidazol-1-yl)ethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate (PubChem CID 54497513) has the molecular formula C15H22N4O6S and a molecular weight of 386.43 g/mol. Its IUPAC name is prop-2-enyl (2R,4R)-2-[2-(4-carbamoylimidazol-1-yl)ethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (2R,4R)-2-[2-(4-carbamoylimidazol-1-yl)ethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate
PubChem CID54497513
Molecular FormulaC15H22N4O6S
Molecular Weight386.43 g/mol
Exact Mass386.13
IUPAC Nameprop-2-enyl (2R,4R)-2-[2-(4-carbamoylimidazol-1-yl)ethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1C[C@H](OS(C)(=O)=O)C[C@H]1CCn1cnc(C(N)=O)c1
InChIInChI=1S/C15H22N4O6S/c1-3-6-24-15(21)19-8-12(25-26(2,22)23)7-11(19)4-5-18-9-13(14(16)20)17-10-18/h3,9-12H,1,4-8H2,2H3,(H2,16,20)/t11-,12-/m1/s1
InChIKeyYADSDEDKVHZVAL-VXGBXAGGSA-N
XLogP0.11
TPSA133.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl (2S,4R)-2-(hydroxymethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate
CID 18639172
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 (2R,4R)-2-[2-[2-(1-dimethylsilyloxy-2,2-dimethylpropyl)imidazol-1-yl]ethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate
CID 173325481
prop-2-enyl (2S,4R)-2-[[2-(carbamoylamino)-2-oxoethoxy]methyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate
CID 57004862
prop-2-enyl 4-hydroxy-2-(2-imidazol-1-ylethyl)pyrrolidine-1-carboxylate
CID 19971456
prop-2-enyl 2-[(2-carbamoyl-4-pyridinyl)methyl]-4-hydroxypyrrolidine-1-carboxylate
CID 67752206
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
prop-2-enyl (2S,4R)-2-[2-methyl-3-[methyl(methylsulfamoyl)amino]prop-1-enyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate
CID 57325278
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 (2R,4S)-4-benzoylsulfanyl-2-[2-(4-carbamoyl-2-methylimidazol-1-yl)ethyl]pyrrolidine-1-carboxylate
CID 57246556
prop-2-enyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylpyrazol-3-yl]methyl]pyrrolidine-1-carboxylate
CID 67752185

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2R,4R)-2-[2-(4-carbamoylimidazol-1-yl)ethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate?
The IUPAC name of prop-2-enyl (2R,4R)-2-[2-(4-carbamoylimidazol-1-yl)ethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate (CID 54497513) is prop-2-enyl (2R,4R)-2-[2-(4-carbamoylimidazol-1-yl)ethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate.
What is the SMILES notation for prop-2-enyl (2R,4R)-2-[2-(4-carbamoylimidazol-1-yl)ethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate?
The canonical SMILES for prop-2-enyl (2R,4R)-2-[2-(4-carbamoylimidazol-1-yl)ethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate is C=CCOC(=O)N1C[C@H](OS(C)(=O)=O)C[C@H]1CCn1cnc(C(N)=O)c1.
What is the InChIKey of prop-2-enyl (2R,4R)-2-[2-(4-carbamoylimidazol-1-yl)ethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate?
The InChIKey is YADSDEDKVHZVAL-VXGBXAGGSA-N. The full InChI is InChI=1S/C15H22N4O6S/c1-3-6-24-15(21)19-8-12(25-26(2,22)23)7-11(19)4-5-18-9-13(14(16)20)17-10-18/h3,9-12H,1,4-8H2,2H3,(H2,16,20)/t11-,12-/m1/s1.
What are the key properties of prop-2-enyl (2R,4R)-2-[2-(4-carbamoylimidazol-1-yl)ethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate?
prop-2-enyl (2R,4R)-2-[2-(4-carbamoylimidazol-1-yl)ethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate has a molecular weight of 386.43 g/mol, XLogP of 0.11, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2R,4R)-2-[2-(4-carbamoylimidazol-1-yl)ethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate is sourced from PubChem (CID 54497513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).