prop-2-enyl (2S,4R)-2-[[2-(carbamoylamino)-2-oxoethoxy]methyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate

C13H21N3O8S — CID 57004862

IUPACprop-2-enyl (2S,4R)-2-[[2-(carbamoylamino)-2-oxoethoxy]methyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1C[C@H](OS(C)(=O)=O)C[C@H]1COCC(=O)NC(N)=O
InChIInChI=1S/C13H21N3O8S/c1-3-4-23-13(19)16-6-10(24-25(2,20)21)5-9(16)7-22-8-11(17)15-12(14)18/h3,9-10H,1,4-8H2,2H3,(H3,14,15,17,18)/t9-,10+/m0/s1
InChIKeyVIVZVSRLJGMXEQ-VHSXEESVSA-N
MW379.39 g/mol
LogP-1.06
Rot. Bonds8

About prop-2-enyl (2S,4R)-2-[[2-(carbamoylamino)-2-oxoethoxy]methyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate

prop-2-enyl (2S,4R)-2-[[2-(carbamoylamino)-2-oxoethoxy]methyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate (PubChem CID 57004862) has the molecular formula C13H21N3O8S and a molecular weight of 379.39 g/mol. Its IUPAC name is prop-2-enyl (2S,4R)-2-[[2-(carbamoylamino)-2-oxoethoxy]methyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (2S,4R)-2-[[2-(carbamoylamino)-2-oxoethoxy]methyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate
PubChem CID57004862
Molecular FormulaC13H21N3O8S
Molecular Weight379.39 g/mol
Exact Mass379.10
IUPAC Nameprop-2-enyl (2S,4R)-2-[[2-(carbamoylamino)-2-oxoethoxy]methyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1C[C@H](OS(C)(=O)=O)C[C@H]1COCC(=O)NC(N)=O
InChIInChI=1S/C13H21N3O8S/c1-3-4-23-13(19)16-6-10(24-25(2,20)21)5-9(16)7-22-8-11(17)15-12(14)18/h3,9-10H,1,4-8H2,2H3,(H3,14,15,17,18)/t9-,10+/m0/s1
InChIKeyVIVZVSRLJGMXEQ-VHSXEESVSA-N
XLogP-1.06
TPSA154.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 5-1.06
H-Bond Donors ≤ 52
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
(4-nitrophenyl)methyl (2S,4R)-4-methylsulfonyloxy-2-[(2-oxo-2-prop-2-enoxyethoxy)methyl]pyrrolidine-1-carboxylate
CID 18642547
prop-2-enyl (2R,4R)-2-[2-(4-carbamoylimidazol-1-yl)ethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate
CID 54497513
(4-nitrophenyl)methyl (2S,4R)-2-[(2-amino-2-oxoethoxy)methyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate
CID 18641549
tert-butyl (2R,4S)-4-methylsulfonyloxy-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
CID 86629965
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,4R)-2-[2-[2-(1,3-dioxoisoindol-2-yl)imidazol-1-yl]ethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate
CID 54080198
2-O-diphenylphosphoryl 1-O-prop-2-enyl 4-methylsulfonyloxypyrrolidine-1,2-dicarboxylate
CID 54327489
prop-2-enyl (2R,4R)-2-[2-[2-(1-dimethylsilyloxy-2,2-dimethylpropyl)imidazol-1-yl]ethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate
CID 173325481
benzyl (2S,4R)-2-[(4-ethoxy-2-methylsulfonyloxy-4-oxobutoxy)methyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate
CID 57247090
tert-butyl (2S,4R)-2-(difluoromethoxymethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate
CID 156774187

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2S,4R)-2-[[2-(carbamoylamino)-2-oxoethoxy]methyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate?
The IUPAC name of prop-2-enyl (2S,4R)-2-[[2-(carbamoylamino)-2-oxoethoxy]methyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate (CID 57004862) is prop-2-enyl (2S,4R)-2-[[2-(carbamoylamino)-2-oxoethoxy]methyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate.
What is the SMILES notation for prop-2-enyl (2S,4R)-2-[[2-(carbamoylamino)-2-oxoethoxy]methyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate?
The canonical SMILES for prop-2-enyl (2S,4R)-2-[[2-(carbamoylamino)-2-oxoethoxy]methyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate is C=CCOC(=O)N1C[C@H](OS(C)(=O)=O)C[C@H]1COCC(=O)NC(N)=O.
What is the InChIKey of prop-2-enyl (2S,4R)-2-[[2-(carbamoylamino)-2-oxoethoxy]methyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate?
The InChIKey is VIVZVSRLJGMXEQ-VHSXEESVSA-N. The full InChI is InChI=1S/C13H21N3O8S/c1-3-4-23-13(19)16-6-10(24-25(2,20)21)5-9(16)7-22-8-11(17)15-12(14)18/h3,9-10H,1,4-8H2,2H3,(H3,14,15,17,18)/t9-,10+/m0/s1.
What are the key properties of prop-2-enyl (2S,4R)-2-[[2-(carbamoylamino)-2-oxoethoxy]methyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate?
prop-2-enyl (2S,4R)-2-[[2-(carbamoylamino)-2-oxoethoxy]methyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate has a molecular weight of 379.39 g/mol, XLogP of -1.06, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2S,4R)-2-[[2-(carbamoylamino)-2-oxoethoxy]methyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate is sourced from PubChem (CID 57004862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).