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

C17H28N2O6S — CID 67136337

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

methyl [(3R,6R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(2-methylpropyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-3-yl] carbonate (PubChem CID 67136337) has the molecular formula C17H28N2O6S and a molecular weight of 388.49 g/mol. Its IUPAC name is methyl [(3R,6R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(2-methylpropyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-3-yl] carbonate.

Molecular Properties

• Compound Name: methyl [(3R,6R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(2-methylpropyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-3-yl] carbonate
• PubChem CID: 67136337
• Molecular Formula: C17H28N2O6S
• Molecular Weight: 388.49 g/mol
• Exact Mass: 388.17
• IUPAC Name: methyl [(3R,6R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(2-methylpropyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-3-yl] carbonate
• SMILES: COC(=O)O[C@@H]1CSC2C[C@@](CC(C)C)(NC(=O)OC(C)(C)C)C(=O)N21
• InChI: InChI=1S/C17H28N2O6S/c1-10(2)7-17(18-14(21)25-16(3,4)5)8-12-19(13(17)20)11(9-26-12)24-15(22)23-6/h10-12H,7-9H2,1-6H3,(H,18,21)/t11-,12?,17-/m1/s1
• InChIKey: FKSPYSFCSFFJFI-PLCQNAAUSA-N
• XLogP: 2.71
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.49
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl [(3R,6R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(2-methylpropyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-3-yl] carbonate?

The IUPAC name of methyl [(3R,6R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(2-methylpropyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-3-yl] carbonate (CID 67136337) is methyl [(3R,6R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(2-methylpropyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-3-yl] carbonate.

What is the SMILES notation for methyl [(3R,6R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(2-methylpropyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-3-yl] carbonate?

The canonical SMILES for methyl [(3R,6R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(2-methylpropyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-3-yl] carbonate is COC(=O)O[C@@H]1CSC2C[C@@](CC(C)C)(NC(=O)OC(C)(C)C)C(=O)N21.

What is the InChIKey of methyl [(3R,6R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(2-methylpropyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-3-yl] carbonate?

The InChIKey is FKSPYSFCSFFJFI-PLCQNAAUSA-N. The full InChI is InChI=1S/C17H28N2O6S/c1-10(2)7-17(18-14(21)25-16(3,4)5)8-12-19(13(17)20)11(9-26-12)24-15(22)23-6/h10-12H,7-9H2,1-6H3,(H,18,21)/t11-,12?,17-/m1/s1.

What are the key properties of methyl [(3R,6R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(2-methylpropyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-3-yl] carbonate?

methyl [(3R,6R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(2-methylpropyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-3-yl] carbonate has a molecular weight of 388.49 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl [(3R,6R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(2-methylpropyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-3-yl] carbonate is sourced from PubChem (CID 67136337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).