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

C14H22N2O6S — CID 58604483

IUPACmethyl (3R,6S,7aS)-6-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
SMILESCOC(=O)[C@@H]1CS[C@H]2C[C@@](CO)(NC(=O)OC(C)(C)C)C(=O)N21
InChIInChI=1S/C14H22N2O6S/c1-13(2,3)22-12(20)15-14(7-17)5-9-16(11(14)19)8(6-23-9)10(18)21-4/h8-9,17H,5-7H2,1-4H3,(H,15,20)/t8-,9-,14-/m0/s1
InChIKeyRXCWMIVIDJBRST-FZNYLWTLSA-N
MW346.41 g/mol
LogP0.09
Rot. Bonds3

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

methyl (3R,6S,7aS)-6-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate (PubChem CID 58604483) has the molecular formula C14H22N2O6S and a molecular weight of 346.41 g/mol. Its IUPAC name is methyl (3R,6S,7aS)-6-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R,6S,7aS)-6-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
PubChem CID58604483
Molecular FormulaC14H22N2O6S
Molecular Weight346.41 g/mol
Exact Mass346.12
IUPAC Namemethyl (3R,6S,7aS)-6-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
SMILESCOC(=O)[C@@H]1CS[C@H]2C[C@@](CO)(NC(=O)OC(C)(C)C)C(=O)N21
InChIInChI=1S/C14H22N2O6S/c1-13(2,3)22-12(20)15-14(7-17)5-9-16(11(14)19)8(6-23-9)10(18)21-4/h8-9,17H,5-7H2,1-4H3,(H,15,20)/t8-,9-,14-/m0/s1
InChIKeyRXCWMIVIDJBRST-FZNYLWTLSA-N
XLogP0.09
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 50.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl (3R,6S,7aS)-6-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,7a-tetrahydropyrrolo[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,6S,7aS)-6-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
The IUPAC name of methyl (3R,6S,7aS)-6-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate (CID 58604483) is methyl (3R,6S,7aS)-6-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate.
What is the SMILES notation for methyl (3R,6S,7aS)-6-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
The canonical SMILES for methyl (3R,6S,7aS)-6-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate is COC(=O)[C@@H]1CS[C@H]2C[C@@](CO)(NC(=O)OC(C)(C)C)C(=O)N21.
What is the InChIKey of methyl (3R,6S,7aS)-6-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
The InChIKey is RXCWMIVIDJBRST-FZNYLWTLSA-N. The full InChI is InChI=1S/C14H22N2O6S/c1-13(2,3)22-12(20)15-14(7-17)5-9-16(11(14)19)8(6-23-9)10(18)21-4/h8-9,17H,5-7H2,1-4H3,(H,15,20)/t8-,9-,14-/m0/s1.
What are the key properties of methyl (3R,6S,7aS)-6-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
methyl (3R,6S,7aS)-6-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate has a molecular weight of 346.41 g/mol, XLogP of 0.09, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,6S,7aS)-6-(hydroxymethyl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate is sourced from PubChem (CID 58604483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).