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

C24H41N3O8SSi — CID 67137367

IUPAC2-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
SMILESCOC(=O)O[C@@H]1CS[C@H]2C[C@](NC(=O)OC(C)(C)C)(C3CCN(C(=O)OCC[Si](C)(C)C)CC3)C(=O)N21
InChIInChI=1S/C24H41N3O8SSi/c1-23(2,3)35-20(29)25-24(14-18-27(19(24)28)17(15-36-18)34-22(31)32-4)16-8-10-26(11-9-16)21(30)33-12-13-37(5,6)7/h16-18H,8-15H2,1-7H3,(H,25,29)/t17-,18+,24+/m1/s1
InChIKeyCGEIQIJTNNRWEB-YTZAWJCFSA-N
MW559.76 g/mol
LogP3.85
Rot. Bonds6

About 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

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 (PubChem CID 67137367) has the molecular formula C24H41N3O8SSi and a molecular weight of 559.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID67137367
Molecular FormulaC24H41N3O8SSi
Molecular Weight559.76 g/mol
Exact Mass559.24
IUPAC Name2-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
SMILESCOC(=O)O[C@@H]1CS[C@H]2C[C@](NC(=O)OC(C)(C)C)(C3CCN(C(=O)OCC[Si](C)(C)C)CC3)C(=O)N21
InChIInChI=1S/C24H41N3O8SSi/c1-23(2,3)35-20(29)25-24(14-18-27(19(24)28)17(15-36-18)34-22(31)32-4)16-8-10-26(11-9-16)21(30)33-12-13-37(5,6)7/h16-18H,8-15H2,1-7H3,(H,25,29)/t17-,18+,24+/m1/s1
InChIKeyCGEIQIJTNNRWEB-YTZAWJCFSA-N
XLogP3.85
TPSA123.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.76
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)O[C@@H]1CS[C@H]2C[C@](NC(=O)OC(C)(C)C)(C3CCN(C(=O)OCC[Si](C)(C)C)CC3)C(=O)N21.
What is the InChIKey of 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?
The InChIKey is CGEIQIJTNNRWEB-YTZAWJCFSA-N. The full InChI is InChI=1S/C24H41N3O8SSi/c1-23(2,3)35-20(29)25-24(14-18-27(19(24)28)17(15-36-18)34-22(31)32-4)16-8-10-26(11-9-16)21(30)33-12-13-37(5,6)7/h16-18H,8-15H2,1-7H3,(H,25,29)/t17-,18+,24+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 559.76 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67137367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).