2-trimethylsilylethyl 4-[[(3R,6R,7aS)-3-methoxycarbonyloxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]methyl]piperidine-1-carboxylate

C25H43N3O8SSi — CID 67137354

IUPAC2-trimethylsilylethyl 4-[[(3R,6R,7aS)-3-methoxycarbonyloxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]methyl]piperidine-1-carboxylate
SMILESCOC(=O)O[C@@H]1CS[C@H]2C[C@@](CC3CCN(C(=O)OCC[Si](C)(C)C)CC3)(NC(=O)OC(C)(C)C)C(=O)N21
InChIInChI=1S/C25H43N3O8SSi/c1-24(2,3)36-21(30)26-25(15-19-28(20(25)29)18(16-37-19)35-23(32)33-4)14-17-8-10-27(11-9-17)22(31)34-12-13-38(5,6)7/h17-19H,8-16H2,1-7H3,(H,26,30)/t18-,19+,25-/m1/s1
InChIKeyCKRWNJCEXZLRLJ-HHJKRLRDSA-N
MW573.79 g/mol
LogP4.24
Rot. Bonds7

About 2-trimethylsilylethyl 4-[[(3R,6R,7aS)-3-methoxycarbonyloxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]methyl]piperidine-1-carboxylate

2-trimethylsilylethyl 4-[[(3R,6R,7aS)-3-methoxycarbonyloxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]methyl]piperidine-1-carboxylate (PubChem CID 67137354) has the molecular formula C25H43N3O8SSi and a molecular weight of 573.79 g/mol. Its IUPAC name is 2-trimethylsilylethyl 4-[[(3R,6R,7aS)-3-methoxycarbonyloxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name2-trimethylsilylethyl 4-[[(3R,6R,7aS)-3-methoxycarbonyloxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]methyl]piperidine-1-carboxylate
PubChem CID67137354
Molecular FormulaC25H43N3O8SSi
Molecular Weight573.79 g/mol
Exact Mass573.25
IUPAC Name2-trimethylsilylethyl 4-[[(3R,6R,7aS)-3-methoxycarbonyloxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]methyl]piperidine-1-carboxylate
SMILESCOC(=O)O[C@@H]1CS[C@H]2C[C@@](CC3CCN(C(=O)OCC[Si](C)(C)C)CC3)(NC(=O)OC(C)(C)C)C(=O)N21
InChIInChI=1S/C25H43N3O8SSi/c1-24(2,3)36-21(30)26-25(15-19-28(20(25)29)18(16-37-19)35-23(32)33-4)14-17-8-10-27(11-9-17)22(31)34-12-13-38(5,6)7/h17-19H,8-16H2,1-7H3,(H,26,30)/t18-,19+,25-/m1/s1
InChIKeyCKRWNJCEXZLRLJ-HHJKRLRDSA-N
XLogP4.24
TPSA123.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.79
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 2-trimethylsilylethyl 4-[[(3R,6R,7aS)-3-methoxycarbonyloxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]methyl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl 4-[[(3R,6R,7aS)-3-methoxycarbonyloxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of 2-trimethylsilylethyl 4-[[(3R,6R,7aS)-3-methoxycarbonyloxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]methyl]piperidine-1-carboxylate (CID 67137354) is 2-trimethylsilylethyl 4-[[(3R,6R,7aS)-3-methoxycarbonyloxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for 2-trimethylsilylethyl 4-[[(3R,6R,7aS)-3-methoxycarbonyloxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for 2-trimethylsilylethyl 4-[[(3R,6R,7aS)-3-methoxycarbonyloxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]methyl]piperidine-1-carboxylate is COC(=O)O[C@@H]1CS[C@H]2C[C@@](CC3CCN(C(=O)OCC[Si](C)(C)C)CC3)(NC(=O)OC(C)(C)C)C(=O)N21.
What is the InChIKey of 2-trimethylsilylethyl 4-[[(3R,6R,7aS)-3-methoxycarbonyloxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]methyl]piperidine-1-carboxylate?
The InChIKey is CKRWNJCEXZLRLJ-HHJKRLRDSA-N. The full InChI is InChI=1S/C25H43N3O8SSi/c1-24(2,3)36-21(30)26-25(15-19-28(20(25)29)18(16-37-19)35-23(32)33-4)14-17-8-10-27(11-9-17)22(31)34-12-13-38(5,6)7/h17-19H,8-16H2,1-7H3,(H,26,30)/t18-,19+,25-/m1/s1.
What are the key properties of 2-trimethylsilylethyl 4-[[(3R,6R,7aS)-3-methoxycarbonyloxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]methyl]piperidine-1-carboxylate?
2-trimethylsilylethyl 4-[[(3R,6R,7aS)-3-methoxycarbonyloxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]methyl]piperidine-1-carboxylate has a molecular weight of 573.79 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-trimethylsilylethyl 4-[[(3R,6R,7aS)-3-methoxycarbonyloxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 67137354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).