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

C21H33N3O4SSi — CID 173280933

IUPACprop-2-enyl (3R,5S)-3-tert-butyl-2-dimethylsilyloxy-5-[hydroxy-(5-methylimidazo[5,1-b][1,3]thiazol-2-yl)methyl]pyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1C(O[SiH](C)C)[C@@H](C(C)(C)C)C[C@H]1C(O)c1cn2c(C)ncc2s1
InChIInChI=1S/C21H33N3O4SSi/c1-8-9-27-20(26)24-15(10-14(21(3,4)5)19(24)28-30(6)7)18(25)16-12-23-13(2)22-11-17(23)29-16/h8,11-12,14-15,18-19,25,30H,1,9-10H2,2-7H3/t14-,15-,18?,19?/m0/s1
InChIKeyNOYQXKCAZBIPHP-GKVPXEHWSA-N
MW451.67 g/mol
LogP4.12
Rot. Bonds6

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

prop-2-enyl (3R,5S)-3-tert-butyl-2-dimethylsilyloxy-5-[hydroxy-(5-methylimidazo[5,1-b][1,3]thiazol-2-yl)methyl]pyrrolidine-1-carboxylate (PubChem CID 173280933) has the molecular formula C21H33N3O4SSi and a molecular weight of 451.67 g/mol. Its IUPAC name is prop-2-enyl (3R,5S)-3-tert-butyl-2-dimethylsilyloxy-5-[hydroxy-(5-methylimidazo[5,1-b][1,3]thiazol-2-yl)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (3R,5S)-3-tert-butyl-2-dimethylsilyloxy-5-[hydroxy-(5-methylimidazo[5,1-b][1,3]thiazol-2-yl)methyl]pyrrolidine-1-carboxylate
PubChem CID173280933
Molecular FormulaC21H33N3O4SSi
Molecular Weight451.67 g/mol
Exact Mass451.20
IUPAC Nameprop-2-enyl (3R,5S)-3-tert-butyl-2-dimethylsilyloxy-5-[hydroxy-(5-methylimidazo[5,1-b][1,3]thiazol-2-yl)methyl]pyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1C(O[SiH](C)C)[C@@H](C(C)(C)C)C[C@H]1C(O)c1cn2c(C)ncc2s1
InChIInChI=1S/C21H33N3O4SSi/c1-8-9-27-20(26)24-15(10-14(21(3,4)5)19(24)28-30(6)7)18(25)16-12-23-13(2)22-11-17(23)29-16/h8,11-12,14-15,18-19,25,30H,1,9-10H2,2-7H3/t14-,15-,18?,19?/m0/s1
InChIKeyNOYQXKCAZBIPHP-GKVPXEHWSA-N
XLogP4.12
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 ≤ 54.12
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 (3R,5S)-3-tert-butyl-2-dimethylsilyloxy-5-[hydroxy-(5-methylimidazo[5,1-b][1,3]thiazol-2-yl)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of prop-2-enyl (3R,5S)-3-tert-butyl-2-dimethylsilyloxy-5-[hydroxy-(5-methylimidazo[5,1-b][1,3]thiazol-2-yl)methyl]pyrrolidine-1-carboxylate (CID 173280933) is prop-2-enyl (3R,5S)-3-tert-butyl-2-dimethylsilyloxy-5-[hydroxy-(5-methylimidazo[5,1-b][1,3]thiazol-2-yl)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for prop-2-enyl (3R,5S)-3-tert-butyl-2-dimethylsilyloxy-5-[hydroxy-(5-methylimidazo[5,1-b][1,3]thiazol-2-yl)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for prop-2-enyl (3R,5S)-3-tert-butyl-2-dimethylsilyloxy-5-[hydroxy-(5-methylimidazo[5,1-b][1,3]thiazol-2-yl)methyl]pyrrolidine-1-carboxylate is C=CCOC(=O)N1C(O[SiH](C)C)[C@@H](C(C)(C)C)C[C@H]1C(O)c1cn2c(C)ncc2s1.
What is the InChIKey of prop-2-enyl (3R,5S)-3-tert-butyl-2-dimethylsilyloxy-5-[hydroxy-(5-methylimidazo[5,1-b][1,3]thiazol-2-yl)methyl]pyrrolidine-1-carboxylate?
The InChIKey is NOYQXKCAZBIPHP-GKVPXEHWSA-N. The full InChI is InChI=1S/C21H33N3O4SSi/c1-8-9-27-20(26)24-15(10-14(21(3,4)5)19(24)28-30(6)7)18(25)16-12-23-13(2)22-11-17(23)29-16/h8,11-12,14-15,18-19,25,30H,1,9-10H2,2-7H3/t14-,15-,18?,19?/m0/s1.
What are the key properties of prop-2-enyl (3R,5S)-3-tert-butyl-2-dimethylsilyloxy-5-[hydroxy-(5-methylimidazo[5,1-b][1,3]thiazol-2-yl)methyl]pyrrolidine-1-carboxylate?
prop-2-enyl (3R,5S)-3-tert-butyl-2-dimethylsilyloxy-5-[hydroxy-(5-methylimidazo[5,1-b][1,3]thiazol-2-yl)methyl]pyrrolidine-1-carboxylate has a molecular weight of 451.67 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (3R,5S)-3-tert-butyl-2-dimethylsilyloxy-5-[hydroxy-(5-methylimidazo[5,1-b][1,3]thiazol-2-yl)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 173280933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).