methyl (3R,6R,7aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-6-[[1-(2-trimethylsilylethoxycarbonyl)piperidin-4-yl]methyl]-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate

C25H43N3O7SSi — CID 91000600

IUPACmethyl (3R,6R,7aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-6-[[1-(2-trimethylsilylethoxycarbonyl)piperidin-4-yl]methyl]-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
SMILESCOC(=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/C25H43N3O7SSi/c1-24(2,3)35-22(31)26-25(15-19-28(21(25)30)18(16-36-19)20(29)33-4)14-17-8-10-27(11-9-17)23(32)34-12-13-37(5,6)7/h17-19H,8-16H2,1-7H3,(H,26,31)/t18-,19-,25+/m0/s1
InChIKeyRVCWCUCKJZVUBN-XHNVNVPESA-N
MW557.79 g/mol
LogP3.67
Rot. Bonds7

About methyl (3R,6R,7aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-6-[[1-(2-trimethylsilylethoxycarbonyl)piperidin-4-yl]methyl]-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate

methyl (3R,6R,7aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-6-[[1-(2-trimethylsilylethoxycarbonyl)piperidin-4-yl]methyl]-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate (PubChem CID 91000600) has the molecular formula C25H43N3O7SSi and a molecular weight of 557.79 g/mol. Its IUPAC name is methyl (3R,6R,7aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-6-[[1-(2-trimethylsilylethoxycarbonyl)piperidin-4-yl]methyl]-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R,6R,7aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-6-[[1-(2-trimethylsilylethoxycarbonyl)piperidin-4-yl]methyl]-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
PubChem CID91000600
Molecular FormulaC25H43N3O7SSi
Molecular Weight557.79 g/mol
Exact Mass557.26
IUPAC Namemethyl (3R,6R,7aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-6-[[1-(2-trimethylsilylethoxycarbonyl)piperidin-4-yl]methyl]-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
SMILESCOC(=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/C25H43N3O7SSi/c1-24(2,3)35-22(31)26-25(15-19-28(21(25)30)18(16-36-19)20(29)33-4)14-17-8-10-27(11-9-17)23(32)34-12-13-37(5,6)7/h17-19H,8-16H2,1-7H3,(H,26,31)/t18-,19-,25+/m0/s1
InChIKeyRVCWCUCKJZVUBN-XHNVNVPESA-N
XLogP3.67
TPSA114.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.79
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (3R,6R,7aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-6-[[1-(2-trimethylsilylethoxycarbonyl)piperidin-4-yl]methyl]-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,6R,7aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-6-[[1-(2-trimethylsilylethoxycarbonyl)piperidin-4-yl]methyl]-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
The IUPAC name of methyl (3R,6R,7aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-6-[[1-(2-trimethylsilylethoxycarbonyl)piperidin-4-yl]methyl]-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate (CID 91000600) is methyl (3R,6R,7aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-6-[[1-(2-trimethylsilylethoxycarbonyl)piperidin-4-yl]methyl]-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate.
What is the SMILES notation for methyl (3R,6R,7aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-6-[[1-(2-trimethylsilylethoxycarbonyl)piperidin-4-yl]methyl]-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
The canonical SMILES for methyl (3R,6R,7aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-6-[[1-(2-trimethylsilylethoxycarbonyl)piperidin-4-yl]methyl]-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate is COC(=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 methyl (3R,6R,7aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-6-[[1-(2-trimethylsilylethoxycarbonyl)piperidin-4-yl]methyl]-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
The InChIKey is RVCWCUCKJZVUBN-XHNVNVPESA-N. The full InChI is InChI=1S/C25H43N3O7SSi/c1-24(2,3)35-22(31)26-25(15-19-28(21(25)30)18(16-36-19)20(29)33-4)14-17-8-10-27(11-9-17)23(32)34-12-13-37(5,6)7/h17-19H,8-16H2,1-7H3,(H,26,31)/t18-,19-,25+/m0/s1.
What are the key properties of methyl (3R,6R,7aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-6-[[1-(2-trimethylsilylethoxycarbonyl)piperidin-4-yl]methyl]-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
methyl (3R,6R,7aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-6-[[1-(2-trimethylsilylethoxycarbonyl)piperidin-4-yl]methyl]-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate has a molecular weight of 557.79 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,6R,7aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-6-[[1-(2-trimethylsilylethoxycarbonyl)piperidin-4-yl]methyl]-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate is sourced from PubChem (CID 91000600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).