[(3R,6R,7aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-3-yl] methyl carbonate

C13H20N2O6S — CID 67137364

IUPAC[(3R,6R,7aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-3-yl] methyl carbonate
SMILESCOC(=O)O[C@@H]1CS[C@H]2C[C@@H](NC(=O)OC(C)(C)C)C(=O)N21
InChIInChI=1S/C13H20N2O6S/c1-13(2,3)21-11(17)14-7-5-9-15(10(7)16)8(6-22-9)20-12(18)19-4/h7-9H,5-6H2,1-4H3,(H,14,17)/t7-,8-,9+/m1/s1
InChIKeyZNWKFQPHTHWJNJ-HLTSFMKQSA-N
MW332.38 g/mol
LogP1.29
Rot. Bonds2

About [(3R,6R,7aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-3-yl] methyl carbonate

[(3R,6R,7aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-3-yl] methyl carbonate (PubChem CID 67137364) has the molecular formula C13H20N2O6S and a molecular weight of 332.38 g/mol. Its IUPAC name is [(3R,6R,7aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-3-yl] methyl carbonate.

Molecular Properties

Compound Name[(3R,6R,7aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-3-yl] methyl carbonate
PubChem CID67137364
Molecular FormulaC13H20N2O6S
Molecular Weight332.38 g/mol
Exact Mass332.10
IUPAC Name[(3R,6R,7aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-3-yl] methyl carbonate
SMILESCOC(=O)O[C@@H]1CS[C@H]2C[C@@H](NC(=O)OC(C)(C)C)C(=O)N21
InChIInChI=1S/C13H20N2O6S/c1-13(2,3)21-11(17)14-7-5-9-15(10(7)16)8(6-22-9)20-12(18)19-4/h7-9H,5-6H2,1-4H3,(H,14,17)/t7-,8-,9+/m1/s1
InChIKeyZNWKFQPHTHWJNJ-HLTSFMKQSA-N
XLogP1.29
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(3R,6R,7aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-3-yl] methyl carbonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,6R,7aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-3-yl] methyl carbonate?
The IUPAC name of [(3R,6R,7aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-3-yl] methyl carbonate (CID 67137364) is [(3R,6R,7aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-3-yl] methyl carbonate.
What is the SMILES notation for [(3R,6R,7aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-3-yl] methyl carbonate?
The canonical SMILES for [(3R,6R,7aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-3-yl] methyl carbonate is COC(=O)O[C@@H]1CS[C@H]2C[C@@H](NC(=O)OC(C)(C)C)C(=O)N21.
What is the InChIKey of [(3R,6R,7aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-3-yl] methyl carbonate?
The InChIKey is ZNWKFQPHTHWJNJ-HLTSFMKQSA-N. The full InChI is InChI=1S/C13H20N2O6S/c1-13(2,3)21-11(17)14-7-5-9-15(10(7)16)8(6-22-9)20-12(18)19-4/h7-9H,5-6H2,1-4H3,(H,14,17)/t7-,8-,9+/m1/s1.
What are the key properties of [(3R,6R,7aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-3-yl] methyl carbonate?
[(3R,6R,7aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-3-yl] methyl carbonate has a molecular weight of 332.38 g/mol, XLogP of 1.29, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6R,7aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-3-yl] methyl carbonate is sourced from PubChem (CID 67137364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).