methyl (3R,6S,7aS)-6-(2-tert-butylsilyloxypropan-2-yl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate

C20H36N2O6SSi — CID 131737961

IUPACmethyl (3R,6S,7aS)-6-(2-tert-butylsilyloxypropan-2-yl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
SMILESCOC(=O)[C@@H]1CS[C@H]2C[C@](NC(=O)OC(C)(C)C)(C(C)(C)O[SiH2]C(C)(C)C)C(=O)N21
InChIInChI=1S/C20H36N2O6SSi/c1-17(2,3)27-16(25)21-20(19(7,8)28-30-18(4,5)6)10-13-22(15(20)24)12(11-29-13)14(23)26-9/h12-13H,10-11,30H2,1-9H3,(H,21,25)/t12-,13-,20+/m0/s1
InChIKeyIFUWEDBGSBJOJF-KQHSUYLTSA-N
MW460.67 g/mol
LogP2.19
Rot. Bonds5

About methyl (3R,6S,7aS)-6-(2-tert-butylsilyloxypropan-2-yl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate

methyl (3R,6S,7aS)-6-(2-tert-butylsilyloxypropan-2-yl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate (PubChem CID 131737961) has the molecular formula C20H36N2O6SSi and a molecular weight of 460.67 g/mol. Its IUPAC name is methyl (3R,6S,7aS)-6-(2-tert-butylsilyloxypropan-2-yl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R,6S,7aS)-6-(2-tert-butylsilyloxypropan-2-yl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
PubChem CID131737961
Molecular FormulaC20H36N2O6SSi
Molecular Weight460.67 g/mol
Exact Mass460.21
IUPAC Namemethyl (3R,6S,7aS)-6-(2-tert-butylsilyloxypropan-2-yl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
SMILESCOC(=O)[C@@H]1CS[C@H]2C[C@](NC(=O)OC(C)(C)C)(C(C)(C)O[SiH2]C(C)(C)C)C(=O)N21
InChIInChI=1S/C20H36N2O6SSi/c1-17(2,3)27-16(25)21-20(19(7,8)28-30-18(4,5)6)10-13-22(15(20)24)12(11-29-13)14(23)26-9/h12-13H,10-11,30H2,1-9H3,(H,21,25)/t12-,13-,20+/m0/s1
InChIKeyIFUWEDBGSBJOJF-KQHSUYLTSA-N
XLogP2.19
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.67
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (3R,6S,7aS)-6-(2-tert-butylsilyloxypropan-2-yl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3R,6S,7aS)-6-(2-tert-butylsilyloxypropan-2-yl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
The IUPAC name of methyl (3R,6S,7aS)-6-(2-tert-butylsilyloxypropan-2-yl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate (CID 131737961) is methyl (3R,6S,7aS)-6-(2-tert-butylsilyloxypropan-2-yl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate.
What is the SMILES notation for methyl (3R,6S,7aS)-6-(2-tert-butylsilyloxypropan-2-yl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
The canonical SMILES for methyl (3R,6S,7aS)-6-(2-tert-butylsilyloxypropan-2-yl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate is COC(=O)[C@@H]1CS[C@H]2C[C@](NC(=O)OC(C)(C)C)(C(C)(C)O[SiH2]C(C)(C)C)C(=O)N21.
What is the InChIKey of methyl (3R,6S,7aS)-6-(2-tert-butylsilyloxypropan-2-yl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
The InChIKey is IFUWEDBGSBJOJF-KQHSUYLTSA-N. The full InChI is InChI=1S/C20H36N2O6SSi/c1-17(2,3)27-16(25)21-20(19(7,8)28-30-18(4,5)6)10-13-22(15(20)24)12(11-29-13)14(23)26-9/h12-13H,10-11,30H2,1-9H3,(H,21,25)/t12-,13-,20+/m0/s1.
What are the key properties of methyl (3R,6S,7aS)-6-(2-tert-butylsilyloxypropan-2-yl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
methyl (3R,6S,7aS)-6-(2-tert-butylsilyloxypropan-2-yl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate has a molecular weight of 460.67 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,6S,7aS)-6-(2-tert-butylsilyloxypropan-2-yl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate is sourced from PubChem (CID 131737961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).