prop-2-enyl (2S,4R)-2-[2-[[(2-methylpropan-2-yl)oxyamino]methyl]-1,3-thiazol-4-yl]-4-methylsulfonyloxypyrrolidine-1-carboxylate

C17H27N3O6S2 — CID 86756329

IUPACprop-2-enyl (2S,4R)-2-[2-[[(2-methylpropan-2-yl)oxyamino]methyl]-1,3-thiazol-4-yl]-4-methylsulfonyloxypyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1C[C@H](OS(C)(=O)=O)C[C@H]1c1csc(CNOC(C)(C)C)n1
InChIInChI=1S/C17H27N3O6S2/c1-6-7-24-16(21)20-10-12(25-28(5,22)23)8-14(20)13-11-27-15(19-13)9-18-26-17(2,3)4/h6,11-12,14,18H,1,7-10H2,2-5H3/t12-,14+/m1/s1
InChIKeyGVDPYHCIYIUYRY-OCCSQVGLSA-N
MW433.55 g/mol
LogP2.38
Rot. Bonds8

About prop-2-enyl (2S,4R)-2-[2-[[(2-methylpropan-2-yl)oxyamino]methyl]-1,3-thiazol-4-yl]-4-methylsulfonyloxypyrrolidine-1-carboxylate

prop-2-enyl (2S,4R)-2-[2-[[(2-methylpropan-2-yl)oxyamino]methyl]-1,3-thiazol-4-yl]-4-methylsulfonyloxypyrrolidine-1-carboxylate (PubChem CID 86756329) has the molecular formula C17H27N3O6S2 and a molecular weight of 433.55 g/mol. Its IUPAC name is prop-2-enyl (2S,4R)-2-[2-[[(2-methylpropan-2-yl)oxyamino]methyl]-1,3-thiazol-4-yl]-4-methylsulfonyloxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (2S,4R)-2-[2-[[(2-methylpropan-2-yl)oxyamino]methyl]-1,3-thiazol-4-yl]-4-methylsulfonyloxypyrrolidine-1-carboxylate
PubChem CID86756329
Molecular FormulaC17H27N3O6S2
Molecular Weight433.55 g/mol
Exact Mass433.13
IUPAC Nameprop-2-enyl (2S,4R)-2-[2-[[(2-methylpropan-2-yl)oxyamino]methyl]-1,3-thiazol-4-yl]-4-methylsulfonyloxypyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1C[C@H](OS(C)(=O)=O)C[C@H]1c1csc(CNOC(C)(C)C)n1
InChIInChI=1S/C17H27N3O6S2/c1-6-7-24-16(21)20-10-12(25-28(5,22)23)8-14(20)13-11-27-15(19-13)9-18-26-17(2,3)4/h6,11-12,14,18H,1,7-10H2,2-5H3/t12-,14+/m1/s1
InChIKeyGVDPYHCIYIUYRY-OCCSQVGLSA-N
XLogP2.38
TPSA107.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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 (2S,4R)-2-[[2-(carbamoylamino)-2-oxoethoxy]methyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate
CID 57004862
2-O-diphenylphosphoryl 1-O-prop-2-enyl 4-methylsulfonyloxypyrrolidine-1,2-dicarboxylate
CID 54327489
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-methyl-3-[methyl(methylsulfamoyl)amino]prop-1-enyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate
CID 57325278
prop-2-enyl (2R,4R)-2-[2-[2-(1-dimethylsilyloxy-2,2-dimethylpropyl)imidazol-1-yl]ethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate
CID 173325481
(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-[2-(1,3-dioxoisoindol-2-yl)imidazol-1-yl]ethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate
CID 54080198
prop-2-enyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(imidazo[5,1-b][1,3]thiazol-3-ylmethyl)pyrrolidine-1-carboxylate
CID 20639566
tert-butyl (2R,4S)-4-methylsulfonyloxy-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
CID 86629965
1-O-tert-butyl 2-O-methyl (2S,4R)-4-methylsulfonyloxypyrrolidine-1,2-dicarboxylate;ethane
CID 144771151
1-O-[(4-methoxyphenyl)methyl] 2-O-methyl (2S,4R)-4-methylsulfonyloxypyrrolidine-1,2-dicarboxylate
CID 10572279

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2S,4R)-2-[2-[[(2-methylpropan-2-yl)oxyamino]methyl]-1,3-thiazol-4-yl]-4-methylsulfonyloxypyrrolidine-1-carboxylate?
The IUPAC name of prop-2-enyl (2S,4R)-2-[2-[[(2-methylpropan-2-yl)oxyamino]methyl]-1,3-thiazol-4-yl]-4-methylsulfonyloxypyrrolidine-1-carboxylate (CID 86756329) is prop-2-enyl (2S,4R)-2-[2-[[(2-methylpropan-2-yl)oxyamino]methyl]-1,3-thiazol-4-yl]-4-methylsulfonyloxypyrrolidine-1-carboxylate.
What is the SMILES notation for prop-2-enyl (2S,4R)-2-[2-[[(2-methylpropan-2-yl)oxyamino]methyl]-1,3-thiazol-4-yl]-4-methylsulfonyloxypyrrolidine-1-carboxylate?
The canonical SMILES for prop-2-enyl (2S,4R)-2-[2-[[(2-methylpropan-2-yl)oxyamino]methyl]-1,3-thiazol-4-yl]-4-methylsulfonyloxypyrrolidine-1-carboxylate is C=CCOC(=O)N1C[C@H](OS(C)(=O)=O)C[C@H]1c1csc(CNOC(C)(C)C)n1.
What is the InChIKey of prop-2-enyl (2S,4R)-2-[2-[[(2-methylpropan-2-yl)oxyamino]methyl]-1,3-thiazol-4-yl]-4-methylsulfonyloxypyrrolidine-1-carboxylate?
The InChIKey is GVDPYHCIYIUYRY-OCCSQVGLSA-N. The full InChI is InChI=1S/C17H27N3O6S2/c1-6-7-24-16(21)20-10-12(25-28(5,22)23)8-14(20)13-11-27-15(19-13)9-18-26-17(2,3)4/h6,11-12,14,18H,1,7-10H2,2-5H3/t12-,14+/m1/s1.
What are the key properties of prop-2-enyl (2S,4R)-2-[2-[[(2-methylpropan-2-yl)oxyamino]methyl]-1,3-thiazol-4-yl]-4-methylsulfonyloxypyrrolidine-1-carboxylate?
prop-2-enyl (2S,4R)-2-[2-[[(2-methylpropan-2-yl)oxyamino]methyl]-1,3-thiazol-4-yl]-4-methylsulfonyloxypyrrolidine-1-carboxylate has a molecular weight of 433.55 g/mol, XLogP of 2.38, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2S,4R)-2-[2-[[(2-methylpropan-2-yl)oxyamino]methyl]-1,3-thiazol-4-yl]-4-methylsulfonyloxypyrrolidine-1-carboxylate is sourced from PubChem (CID 86756329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).