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

C13H20N2O5S — CID 58604486

IUPACmethyl (3R,6R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carboxylate
SMILESCOC(=O)[C@@H]1CSC2C[C@@H](NC(=O)OC(C)(C)C)C(=O)N21
InChIInChI=1S/C13H20N2O5S/c1-13(2,3)20-12(18)14-7-5-9-15(10(7)16)8(6-21-9)11(17)19-4/h7-9H,5-6H2,1-4H3,(H,14,18)/t7-,8+,9?/m1/s1
InChIKeyHZTSAZVICTZTNP-WGTSGOJVSA-N
MW316.38 g/mol
LogP0.73
Rot. Bonds2

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

methyl (3R,6R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carboxylate (PubChem CID 58604486) has the molecular formula C13H20N2O5S and a molecular weight of 316.38 g/mol. Its IUPAC name is methyl (3R,6R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R,6R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carboxylate
PubChem CID58604486
Molecular FormulaC13H20N2O5S
Molecular Weight316.38 g/mol
Exact Mass316.11
IUPAC Namemethyl (3R,6R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carboxylate
SMILESCOC(=O)[C@@H]1CSC2C[C@@H](NC(=O)OC(C)(C)C)C(=O)N21
InChIInChI=1S/C13H20N2O5S/c1-13(2,3)20-12(18)14-7-5-9-15(10(7)16)8(6-21-9)11(17)19-4/h7-9H,5-6H2,1-4H3,(H,14,18)/t7-,8+,9?/m1/s1
InChIKeyHZTSAZVICTZTNP-WGTSGOJVSA-N
XLogP0.73
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (3R,6R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[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)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
The IUPAC name of methyl (3R,6R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carboxylate (CID 58604486) is methyl (3R,6R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carboxylate.
What is the SMILES notation for methyl (3R,6R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
The canonical SMILES for methyl (3R,6R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carboxylate is COC(=O)[C@@H]1CSC2C[C@@H](NC(=O)OC(C)(C)C)C(=O)N21.
What is the InChIKey of methyl (3R,6R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
The InChIKey is HZTSAZVICTZTNP-WGTSGOJVSA-N. The full InChI is InChI=1S/C13H20N2O5S/c1-13(2,3)20-12(18)14-7-5-9-15(10(7)16)8(6-21-9)11(17)19-4/h7-9H,5-6H2,1-4H3,(H,14,18)/t7-,8+,9?/m1/s1.
What are the key properties of methyl (3R,6R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
methyl (3R,6R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carboxylate has a molecular weight of 316.38 g/mol, XLogP of 0.73, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,6R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazole-3-carboxylate is sourced from PubChem (CID 58604486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).