[(3R,6S,7aS)-6-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-3-yl] methyl carbonate

C14H22N2O7S — CID 67137521

IUPAC[(3R,6S,7aS)-6-(hydroxymethyl)-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]1CS[C@H]2C[C@@](CO)(NC(=O)OC(C)(C)C)C(=O)N21
InChIInChI=1S/C14H22N2O7S/c1-13(2,3)23-11(19)15-14(7-17)5-9-16(10(14)18)8(6-24-9)22-12(20)21-4/h8-9,17H,5-7H2,1-4H3,(H,15,19)/t8-,9+,14+/m1/s1
InChIKeyCPBRMCZIGRFTRK-ITMYJUKJSA-N
MW362.40 g/mol
LogP0.66
Rot. Bonds3

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

[(3R,6S,7aS)-6-(hydroxymethyl)-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 67137521) has the molecular formula C14H22N2O7S and a molecular weight of 362.40 g/mol. Its IUPAC name is [(3R,6S,7aS)-6-(hydroxymethyl)-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,6S,7aS)-6-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-3-yl] methyl carbonate
PubChem CID67137521
Molecular FormulaC14H22N2O7S
Molecular Weight362.40 g/mol
Exact Mass362.11
IUPAC Name[(3R,6S,7aS)-6-(hydroxymethyl)-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]1CS[C@H]2C[C@@](CO)(NC(=O)OC(C)(C)C)C(=O)N21
InChIInChI=1S/C14H22N2O7S/c1-13(2,3)23-11(19)15-14(7-17)5-9-16(10(14)18)8(6-24-9)22-12(20)21-4/h8-9,17H,5-7H2,1-4H3,(H,15,19)/t8-,9+,14+/m1/s1
InChIKeyCPBRMCZIGRFTRK-ITMYJUKJSA-N
XLogP0.66
TPSA114.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.40
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(3R,6S,7aS)-6-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,7a-tetrahydropyrrolo[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,6S,7aS)-6-(hydroxymethyl)-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,6S,7aS)-6-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-3-yl] methyl carbonate (CID 67137521) is [(3R,6S,7aS)-6-(hydroxymethyl)-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,6S,7aS)-6-(hydroxymethyl)-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,6S,7aS)-6-(hydroxymethyl)-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]1CS[C@H]2C[C@@](CO)(NC(=O)OC(C)(C)C)C(=O)N21.
What is the InChIKey of [(3R,6S,7aS)-6-(hydroxymethyl)-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 CPBRMCZIGRFTRK-ITMYJUKJSA-N. The full InChI is InChI=1S/C14H22N2O7S/c1-13(2,3)23-11(19)15-14(7-17)5-9-16(10(14)18)8(6-24-9)22-12(20)21-4/h8-9,17H,5-7H2,1-4H3,(H,15,19)/t8-,9+,14+/m1/s1.
What are the key properties of [(3R,6S,7aS)-6-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-3-yl] methyl carbonate?
[(3R,6S,7aS)-6-(hydroxymethyl)-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 362.40 g/mol, XLogP of 0.66, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6S,7aS)-6-(hydroxymethyl)-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 67137521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).