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

C24H41N3O8SSi — CID 67137777

IUPAC2-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
SMILESCC(C)(C)OC(=O)N[C@]1(CC2CCN(C(=O)OCC[Si](C)(C)C)CC2)C[C@@H]2SC[C@@H](OC(=O)O)N2C1=O
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)13-16-7-9-26(10-8-16)21(30)33-11-12-37(4,5)6/h16-18H,7-15H2,1-6H3,(H,25,29)(H,31,32)/t17-,18+,24-/m1/s1
InChIKeyCRUIAISLCQTNQZ-NXMSCROESA-N
MW559.76 g/mol
LogP4.15
Rot. Bonds7

About 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

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 (PubChem CID 67137777) has the molecular formula C24H41N3O8SSi and a molecular weight of 559.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID67137777
Molecular FormulaC24H41N3O8SSi
Molecular Weight559.76 g/mol
Exact Mass559.24
IUPAC Name2-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
SMILESCC(C)(C)OC(=O)N[C@]1(CC2CCN(C(=O)OCC[Si](C)(C)C)CC2)C[C@@H]2SC[C@@H](OC(=O)O)N2C1=O
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)13-16-7-9-26(10-8-16)21(30)33-11-12-37(4,5)6/h16-18H,7-15H2,1-6H3,(H,25,29)(H,31,32)/t17-,18+,24-/m1/s1
InChIKeyCRUIAISLCQTNQZ-NXMSCROESA-N
XLogP4.15
TPSA134.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.76
LogP ≤ 54.15
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'}

Analyze 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 with MolForge

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Related Compounds

(3r,6s,7As)-6-tert-butoxycarbonylamino-5-oxo-6-[1-(2-trimethylsilanylethoxycarbonyl)piperidin-4-yl]hexahydropyrrolo[2,1-b]thiazole-3-carboxylic acid
CID 67136328
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
[(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
[4-[(3R,6S,7aS)-3-cyano-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]piperidin-1-yl] 2-trimethylsilylethyl carbonate
CID 67137243
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
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
(3r,6r,7As)-6-tert-butoxycarbonylamino-5-oxo-6-[1-(2-trimethylsilanyl-ethoxycarbonyl)piperidin-4-ylmethyl]hexahydropyrrolo[2,1-b]thiazole-3-carboxylic acid
CID 67137775
2-Trimethylsilanylethyl 4-((3r,6s,7as)-6-tert-butoxycarbonylamino-3-cyano-5-oxohexahydropyrrolo[2,1-b]thiazol-6-yl)piperidine-1-carboxylate
CID 69651157
2-Trimethylsilanylethyl 4-((3r,6r,7as)-6-tert-butoxycarbonylamino-3-carbamoyl-5-oxohexahydropyrrolo[2,1-b]thiazol-6-ylmethyl)piperidine-1-carboxylate
CID 69651241
2-trimethylsilylethyl 4-[[(3R,6S,7aS)-3-carbamoyl-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 69651245

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N[C@]1(CC2CCN(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,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?
The InChIKey is CRUIAISLCQTNQZ-NXMSCROESA-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)13-16-7-9-26(10-8-16)21(30)33-11-12-37(4,5)6/h16-18H,7-15H2,1-6H3,(H,25,29)(H,31,32)/t17-,18+,24-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 559.76 g/mol, XLogP of 4.15, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67137777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).