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

C19H31N3O6S — CID 67137363

IUPAC[(3R,6S,7aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-6-(piperidin-1-ylmethyl)-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@@](CN3CCCCC3)(NC(=O)OC(C)(C)C)C(=O)N21
InChIInChI=1S/C19H31N3O6S/c1-18(2,3)28-16(24)20-19(12-21-8-6-5-7-9-21)10-14-22(15(19)23)13(11-29-14)27-17(25)26-4/h13-14H,5-12H2,1-4H3,(H,20,24)/t13-,14+,19+/m1/s1
InChIKeyLMPMIPKAEFZCGH-TYILLQQXSA-N
MW429.54 g/mol
LogP2.15
Rot. Bonds4

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

[(3R,6S,7aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-6-(piperidin-1-ylmethyl)-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-3-yl] methyl carbonate (PubChem CID 67137363) has the molecular formula C19H31N3O6S and a molecular weight of 429.54 g/mol. Its IUPAC name is [(3R,6S,7aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-6-(piperidin-1-ylmethyl)-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-3-yl] methyl carbonate.

Molecular Properties

Compound Name[(3R,6S,7aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-6-(piperidin-1-ylmethyl)-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-3-yl] methyl carbonate
PubChem CID67137363
Molecular FormulaC19H31N3O6S
Molecular Weight429.54 g/mol
Exact Mass429.19
IUPAC Name[(3R,6S,7aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-6-(piperidin-1-ylmethyl)-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@@](CN3CCCCC3)(NC(=O)OC(C)(C)C)C(=O)N21
InChIInChI=1S/C19H31N3O6S/c1-18(2,3)28-16(24)20-19(12-21-8-6-5-7-9-21)10-14-22(15(19)23)13(11-29-14)27-17(25)26-4/h13-14H,5-12H2,1-4H3,(H,20,24)/t13-,14+,19+/m1/s1
InChIKeyLMPMIPKAEFZCGH-TYILLQQXSA-N
XLogP2.15
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(3R,6S,7aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-6-(piperidin-1-ylmethyl)-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-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-6-(piperidin-1-ylmethyl)-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-3-yl] methyl carbonate?
The IUPAC name of [(3R,6S,7aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-6-(piperidin-1-ylmethyl)-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-3-yl] methyl carbonate (CID 67137363) is [(3R,6S,7aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-6-(piperidin-1-ylmethyl)-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-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-6-(piperidin-1-ylmethyl)-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-3-yl] methyl carbonate?
The canonical SMILES for [(3R,6S,7aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-6-(piperidin-1-ylmethyl)-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@@](CN3CCCCC3)(NC(=O)OC(C)(C)C)C(=O)N21.
What is the InChIKey of [(3R,6S,7aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-6-(piperidin-1-ylmethyl)-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-3-yl] methyl carbonate?
The InChIKey is LMPMIPKAEFZCGH-TYILLQQXSA-N. The full InChI is InChI=1S/C19H31N3O6S/c1-18(2,3)28-16(24)20-19(12-21-8-6-5-7-9-21)10-14-22(15(19)23)13(11-29-14)27-17(25)26-4/h13-14H,5-12H2,1-4H3,(H,20,24)/t13-,14+,19+/m1/s1.
What are the key properties of [(3R,6S,7aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-6-(piperidin-1-ylmethyl)-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-3-yl] methyl carbonate?
[(3R,6S,7aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-6-(piperidin-1-ylmethyl)-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-3-yl] methyl carbonate has a molecular weight of 429.54 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6S,7aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-6-(piperidin-1-ylmethyl)-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-3-yl] methyl carbonate is sourced from PubChem (CID 67137363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).