prop-2-enyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(imidazo[5,1-b][1,3]thiazol-3-ylmethyl)pyrrolidine-1-carboxylate

C20H31N3O3SSi — CID 20639566

IUPACprop-2-enyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(imidazo[5,1-b][1,3]thiazol-3-ylmethyl)pyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1Cc1csc2cncn12
InChIInChI=1S/C20H31N3O3SSi/c1-7-8-25-19(24)22-12-17(26-28(5,6)20(2,3)4)10-15(22)9-16-13-27-18-11-21-14-23(16)18/h7,11,13-15,17H,1,8-10,12H2,2-6H3/t15-,17-/m1/s1
InChIKeyWCFCHGQGSTVVLE-NVXWUHKLSA-N
MW421.64 g/mol
LogP4.73
Rot. Bonds6

About prop-2-enyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(imidazo[5,1-b][1,3]thiazol-3-ylmethyl)pyrrolidine-1-carboxylate

prop-2-enyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(imidazo[5,1-b][1,3]thiazol-3-ylmethyl)pyrrolidine-1-carboxylate (PubChem CID 20639566) has the molecular formula C20H31N3O3SSi and a molecular weight of 421.64 g/mol. Its IUPAC name is prop-2-enyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(imidazo[5,1-b][1,3]thiazol-3-ylmethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(imidazo[5,1-b][1,3]thiazol-3-ylmethyl)pyrrolidine-1-carboxylate
PubChem CID20639566
Molecular FormulaC20H31N3O3SSi
Molecular Weight421.64 g/mol
Exact Mass421.19
IUPAC Nameprop-2-enyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(imidazo[5,1-b][1,3]thiazol-3-ylmethyl)pyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1Cc1csc2cncn12
InChIInChI=1S/C20H31N3O3SSi/c1-7-8-25-19(24)22-12-17(26-28(5,6)20(2,3)4)10-15(22)9-16-13-27-18-11-21-14-23(16)18/h7,11,13-15,17H,1,8-10,12H2,2-6H3/t15-,17-/m1/s1
InChIKeyWCFCHGQGSTVVLE-NVXWUHKLSA-N
XLogP4.73
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.64
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(imidazo[5,1-b][1,3]thiazol-3-ylmethyl)pyrrolidine-1-carboxylate?
The IUPAC name of 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) is prop-2-enyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(imidazo[5,1-b][1,3]thiazol-3-ylmethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for prop-2-enyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(imidazo[5,1-b][1,3]thiazol-3-ylmethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for prop-2-enyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(imidazo[5,1-b][1,3]thiazol-3-ylmethyl)pyrrolidine-1-carboxylate is C=CCOC(=O)N1C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H]1Cc1csc2cncn12.
What is the InChIKey of prop-2-enyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(imidazo[5,1-b][1,3]thiazol-3-ylmethyl)pyrrolidine-1-carboxylate?
The InChIKey is WCFCHGQGSTVVLE-NVXWUHKLSA-N. The full InChI is InChI=1S/C20H31N3O3SSi/c1-7-8-25-19(24)22-12-17(26-28(5,6)20(2,3)4)10-15(22)9-16-13-27-18-11-21-14-23(16)18/h7,11,13-15,17H,1,8-10,12H2,2-6H3/t15-,17-/m1/s1.
What are the key properties of prop-2-enyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(imidazo[5,1-b][1,3]thiazol-3-ylmethyl)pyrrolidine-1-carboxylate?
prop-2-enyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(imidazo[5,1-b][1,3]thiazol-3-ylmethyl)pyrrolidine-1-carboxylate has a molecular weight of 421.64 g/mol, XLogP of 4.73, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-(imidazo[5,1-b][1,3]thiazol-3-ylmethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 20639566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).