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

C23H39N3O8SSi — CID 67136330

IUPAC2-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
SMILESCC(C)(C)OC(=O)N[C@]1(C2CCN(C(=O)OCC[Si](C)(C)C)CC2)C[C@@H]2SC[C@@H](OC(=O)O)N2C1=O
InChIInChI=1S/C23H39N3O8SSi/c1-22(2,3)34-19(28)24-23(13-17-26(18(23)27)16(14-35-17)33-21(30)31)15-7-9-25(10-8-15)20(29)32-11-12-36(4,5)6/h15-17H,7-14H2,1-6H3,(H,24,28)(H,30,31)/t16-,17+,23+/m1/s1
InChIKeyREHUIBZEOIFOHY-DGGJZMOXSA-N
MW545.73 g/mol
LogP3.76
Rot. Bonds6

About 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

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 (PubChem CID 67136330) has the molecular formula C23H39N3O8SSi and a molecular weight of 545.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID67136330
Molecular FormulaC23H39N3O8SSi
Molecular Weight545.73 g/mol
Exact Mass545.22
IUPAC Name2-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
SMILESCC(C)(C)OC(=O)N[C@]1(C2CCN(C(=O)OCC[Si](C)(C)C)CC2)C[C@@H]2SC[C@@H](OC(=O)O)N2C1=O
InChIInChI=1S/C23H39N3O8SSi/c1-22(2,3)34-19(28)24-23(13-17-26(18(23)27)16(14-35-17)33-21(30)31)15-7-9-25(10-8-15)20(29)32-11-12-36(4,5)6/h15-17H,7-14H2,1-6H3,(H,24,28)(H,30,31)/t16-,17+,23+/m1/s1
InChIKeyREHUIBZEOIFOHY-DGGJZMOXSA-N
XLogP3.76
TPSA134.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.73
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N[C@]1(C2CCN(C(=O)OCC[Si](C)(C)C)CC2)C[C@@H]2SC[C@@H](OC(=O)O)N2C1=O.
What is the InChIKey of 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?
The InChIKey is REHUIBZEOIFOHY-DGGJZMOXSA-N. The full InChI is InChI=1S/C23H39N3O8SSi/c1-22(2,3)34-19(28)24-23(13-17-26(18(23)27)16(14-35-17)33-21(30)31)15-7-9-25(10-8-15)20(29)32-11-12-36(4,5)6/h15-17H,7-14H2,1-6H3,(H,24,28)(H,30,31)/t16-,17+,23+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 545.73 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67136330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).