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

C17H28N2O6S — CID 67136564

IUPAC[(3R,6R,7aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(2-methylpropyl)-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@@](CC(C)C)(NC(=O)OC(C)(C)C)C(=O)N12
InChIInChI=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
InChIKeyFKSPYSFCSFFJFI-PSTGCABASA-N
MW388.49 g/mol
LogP2.71
Rot. Bonds4

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

[(3R,6R,7aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(2-methylpropyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-3-yl] methyl carbonate (PubChem CID 67136564) has the molecular formula C17H28N2O6S and a molecular weight of 388.49 g/mol. Its IUPAC name is [(3R,6R,7aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(2-methylpropyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-3-yl] methyl carbonate.

Molecular Properties

Compound Name[(3R,6R,7aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(2-methylpropyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-3-yl] methyl carbonate
PubChem CID67136564
Molecular FormulaC17H28N2O6S
Molecular Weight388.49 g/mol
Exact Mass388.17
IUPAC Name[(3R,6R,7aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(2-methylpropyl)-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@@](CC(C)C)(NC(=O)OC(C)(C)C)C(=O)N12
InChIInChI=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
InChIKeyFKSPYSFCSFFJFI-PSTGCABASA-N
XLogP2.71
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

methyl (3R,6R,7aS)-6-ethyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 58604473
2-trimethylsilylethyl 4-[(3R,6S,7aS)-3-carboxyoxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]piperidine-1-carboxylate
CID 67136330
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
[(3R,6R,7aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(2-methylpropyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-3-yl] methyl carbonate
CID 67136401
methyl [(3R,6R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-3-yl] carbonate
CID 67137215
2-trimethylsilylethyl 4-[[(3R,6R,7aS)-3-methoxycarbonyloxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]methyl]piperidine-1-carboxylate
CID 67137354
[(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
[(3R,6R,7aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-3-yl] methyl carbonate
CID 67137364
2-trimethylsilylethyl 4-[(3R,6S,7aS)-3-methoxycarbonyloxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]piperidine-1-carboxylate
CID 67137367
2-trimethylsilylethyl 4-[[(3R,6R,7aS)-3-carboxyoxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]methyl]piperidine-1-carboxylate
CID 67137777
tert-butyl N-[(3R,6R,7aS)-3-carbamoyloxy-6-(2-methylpropyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate
CID 67138051
tert-butyl N-[(3R,6R,7aS)-3-carbamoyl-6-(2-methylpropyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate
CID 69651155

Frequently Asked Questions

What is the IUPAC name of [(3R,6R,7aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(2-methylpropyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-3-yl] methyl carbonate?
The IUPAC name of [(3R,6R,7aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(2-methylpropyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-3-yl] methyl carbonate (CID 67136564) is [(3R,6R,7aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(2-methylpropyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-3-yl] methyl carbonate.
What is the SMILES notation for [(3R,6R,7aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(2-methylpropyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-3-yl] methyl carbonate?
The canonical SMILES for [(3R,6R,7aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(2-methylpropyl)-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@@](CC(C)C)(NC(=O)OC(C)(C)C)C(=O)N12.
What is the InChIKey of [(3R,6R,7aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(2-methylpropyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-3-yl] methyl carbonate?
The InChIKey is FKSPYSFCSFFJFI-PSTGCABASA-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 [(3R,6R,7aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(2-methylpropyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-3-yl] methyl carbonate?
[(3R,6R,7aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(2-methylpropyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-3-yl] methyl 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 [(3R,6R,7aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(2-methylpropyl)-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-3-yl] methyl carbonate is sourced from PubChem (CID 67136564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).