prop-2-enyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[hydroxy-(3-methylimidazo[5,1-b][1,3]thiazol-2-yl)methyl]pyrrolidine-1-carboxylate

C21H33N3O4SSi — CID 20639573

IUPACprop-2-enyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[hydroxy-(3-methylimidazo[5,1-b][1,3]thiazol-2-yl)methyl]pyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C(O)c1sc2cncn2c1C
InChIInChI=1S/C21H33N3O4SSi/c1-8-9-27-20(26)23-12-15(28-30(6,7)21(3,4)5)10-16(23)18(25)19-14(2)24-13-22-11-17(24)29-19/h8,11,13,15-16,18,25H,1,9-10,12H2,2-7H3/t15-,16+,18?/m1/s1
InChIKeyUPBPVNSIDBVIER-LNKXUWQBSA-N
MW451.67 g/mol
LogP4.52
Rot. Bonds6

About prop-2-enyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[hydroxy-(3-methylimidazo[5,1-b][1,3]thiazol-2-yl)methyl]pyrrolidine-1-carboxylate

prop-2-enyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[hydroxy-(3-methylimidazo[5,1-b][1,3]thiazol-2-yl)methyl]pyrrolidine-1-carboxylate (PubChem CID 20639573) has the molecular formula C21H33N3O4SSi and a molecular weight of 451.67 g/mol. Its IUPAC name is prop-2-enyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[hydroxy-(3-methylimidazo[5,1-b][1,3]thiazol-2-yl)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[hydroxy-(3-methylimidazo[5,1-b][1,3]thiazol-2-yl)methyl]pyrrolidine-1-carboxylate
PubChem CID20639573
Molecular FormulaC21H33N3O4SSi
Molecular Weight451.67 g/mol
Exact Mass451.20
IUPAC Nameprop-2-enyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[hydroxy-(3-methylimidazo[5,1-b][1,3]thiazol-2-yl)methyl]pyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C(O)c1sc2cncn2c1C
InChIInChI=1S/C21H33N3O4SSi/c1-8-9-27-20(26)23-12-15(28-30(6,7)21(3,4)5)10-16(23)18(25)19-14(2)24-13-22-11-17(24)29-19/h8,11,13,15-16,18,25H,1,9-10,12H2,2-7H3/t15-,16+,18?/m1/s1
InChIKeyUPBPVNSIDBVIER-LNKXUWQBSA-N
XLogP4.52
TPSA76.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.67
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[hydroxy-(3-methylimidazo[5,1-b][1,3]thiazol-2-yl)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of prop-2-enyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[hydroxy-(3-methylimidazo[5,1-b][1,3]thiazol-2-yl)methyl]pyrrolidine-1-carboxylate (CID 20639573) is prop-2-enyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[hydroxy-(3-methylimidazo[5,1-b][1,3]thiazol-2-yl)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for prop-2-enyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[hydroxy-(3-methylimidazo[5,1-b][1,3]thiazol-2-yl)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for prop-2-enyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[hydroxy-(3-methylimidazo[5,1-b][1,3]thiazol-2-yl)methyl]pyrrolidine-1-carboxylate is C=CCOC(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1C(O)c1sc2cncn2c1C.
What is the InChIKey of prop-2-enyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[hydroxy-(3-methylimidazo[5,1-b][1,3]thiazol-2-yl)methyl]pyrrolidine-1-carboxylate?
The InChIKey is UPBPVNSIDBVIER-LNKXUWQBSA-N. The full InChI is InChI=1S/C21H33N3O4SSi/c1-8-9-27-20(26)23-12-15(28-30(6,7)21(3,4)5)10-16(23)18(25)19-14(2)24-13-22-11-17(24)29-19/h8,11,13,15-16,18,25H,1,9-10,12H2,2-7H3/t15-,16+,18?/m1/s1.
What are the key properties of prop-2-enyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[hydroxy-(3-methylimidazo[5,1-b][1,3]thiazol-2-yl)methyl]pyrrolidine-1-carboxylate?
prop-2-enyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[hydroxy-(3-methylimidazo[5,1-b][1,3]thiazol-2-yl)methyl]pyrrolidine-1-carboxylate has a molecular weight of 451.67 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[hydroxy-(3-methylimidazo[5,1-b][1,3]thiazol-2-yl)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 20639573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).