[(3R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-3-yl] methyl carbonate

C20H36N2O7SSi — CID 67136430

IUPAC[(3R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-3-yl] methyl carbonate
SMILESCOC(=O)O[C@@H]1CSC2CC(CO[Si](C)(C)C(C)(C)C)(NC(=O)OC(C)(C)C)C(=O)N21
InChIInChI=1S/C20H36N2O7SSi/c1-18(2,3)29-16(24)21-20(12-27-31(8,9)19(4,5)6)10-14-22(15(20)23)13(11-30-14)28-17(25)26-7/h13-14H,10-12H2,1-9H3,(H,21,24)/t13-,14?,20?/m1/s1
InChIKeySXHLXBNORKTMBY-WCGZIJFHSA-N
MW476.67 g/mol
LogP3.69
Rot. Bonds5

About [(3R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-3-yl] methyl carbonate

[(3R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-3-yl] methyl carbonate (PubChem CID 67136430) has the molecular formula C20H36N2O7SSi and a molecular weight of 476.67 g/mol. Its IUPAC name is [(3R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-3-yl] methyl carbonate.

Molecular Properties

Compound Name[(3R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-3-yl] methyl carbonate
PubChem CID67136430
Molecular FormulaC20H36N2O7SSi
Molecular Weight476.67 g/mol
Exact Mass476.20
IUPAC Name[(3R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-3-yl] methyl carbonate
SMILESCOC(=O)O[C@@H]1CSC2CC(CO[Si](C)(C)C(C)(C)C)(NC(=O)OC(C)(C)C)C(=O)N21
InChIInChI=1S/C20H36N2O7SSi/c1-18(2,3)29-16(24)21-20(12-27-31(8,9)19(4,5)6)10-14-22(15(20)23)13(11-30-14)28-17(25)26-7/h13-14H,10-12H2,1-9H3,(H,21,24)/t13-,14?,20?/m1/s1
InChIKeySXHLXBNORKTMBY-WCGZIJFHSA-N
XLogP3.69
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.67
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-3-yl] methyl carbonate?
The IUPAC name of [(3R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-3-yl] methyl carbonate (CID 67136430) is [(3R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-3-yl] methyl carbonate.
What is the SMILES notation for [(3R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-3-yl] methyl carbonate?
The canonical SMILES for [(3R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-3-yl] methyl carbonate is COC(=O)O[C@@H]1CSC2CC(CO[Si](C)(C)C(C)(C)C)(NC(=O)OC(C)(C)C)C(=O)N21.
What is the InChIKey of [(3R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-3-yl] methyl carbonate?
The InChIKey is SXHLXBNORKTMBY-WCGZIJFHSA-N. The full InChI is InChI=1S/C20H36N2O7SSi/c1-18(2,3)29-16(24)21-20(12-27-31(8,9)19(4,5)6)10-14-22(15(20)23)13(11-30-14)28-17(25)26-7/h13-14H,10-12H2,1-9H3,(H,21,24)/t13-,14?,20?/m1/s1.
What are the key properties of [(3R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-3-yl] methyl carbonate?
[(3R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-3-yl] methyl carbonate has a molecular weight of 476.67 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-3-yl] methyl carbonate is sourced from PubChem (CID 67136430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).