[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

C23H38N4O6SSi — CID 67137243

IUPAC[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
SMILESCC(C)(C)OC(=O)N[C@]1(C2CCN(OC(=O)OCC[Si](C)(C)C)CC2)C[C@@H]2SC[C@@H](C#N)N2C1=O
InChIInChI=1S/C23H38N4O6SSi/c1-22(2,3)32-20(29)25-23(13-18-27(19(23)28)17(14-24)15-34-18)16-7-9-26(10-8-16)33-21(30)31-11-12-35(4,5)6/h16-18H,7-13,15H2,1-6H3,(H,25,29)/t17-,18+,23+/m1/s1
InChIKeyDMISUIUCXKELIX-STSQHVNTSA-N
MW526.73 g/mol
LogP3.57
Rot. Bonds6

About [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

[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 (PubChem CID 67137243) has the molecular formula C23H38N4O6SSi and a molecular weight of 526.73 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID67137243
Molecular FormulaC23H38N4O6SSi
Molecular Weight526.73 g/mol
Exact Mass526.23
IUPAC Name[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
SMILESCC(C)(C)OC(=O)N[C@]1(C2CCN(OC(=O)OCC[Si](C)(C)C)CC2)C[C@@H]2SC[C@@H](C#N)N2C1=O
InChIInChI=1S/C23H38N4O6SSi/c1-22(2,3)32-20(29)25-23(13-18-27(19(23)28)17(14-24)15-34-18)16-7-9-26(10-8-16)33-21(30)31-11-12-35(4,5)6/h16-18H,7-13,15H2,1-6H3,(H,25,29)/t17-,18+,23+/m1/s1
InChIKeyDMISUIUCXKELIX-STSQHVNTSA-N
XLogP3.57
TPSA121.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.73
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [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 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
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
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
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
2-Trimethylsilanylethyl 4-((3r,6r,7as)-6-tert-butoxycarbonylamino-3-cyano-5-oxohexahydropyrrolo[2,1-b]thiazol-6-ylmethyl)piperidine-1-carboxylate
CID 69651246
2-trimethylsilylethyl 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]methyl]piperidine-1-carboxylate
CID 69651249
tert-butyl N-[(3R,6S,7aS)-3-cyano-5-oxo-6-piperidin-4-yl-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazol-6-yl]carbamate
CID 90907422
Methyl (3r,6s,7as)-6-tert-butoxycarbonylamino-5-oxo-6-[1-(2-trimethylsilanylethoxycarbonyl)piperidin-4-yl]hexahydropyrrolo[2,1-b]thiazole-3-carboxylate
CID 91250266

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC(C)(C)OC(=O)N[C@]1(C2CCN(OC(=O)OCC[Si](C)(C)C)CC2)C[C@@H]2SC[C@@H](C#N)N2C1=O.
What is the InChIKey of [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?
The InChIKey is DMISUIUCXKELIX-STSQHVNTSA-N. The full InChI is InChI=1S/C23H38N4O6SSi/c1-22(2,3)32-20(29)25-23(13-18-27(19(23)28)17(14-24)15-34-18)16-7-9-26(10-8-16)33-21(30)31-11-12-35(4,5)6/h16-18H,7-13,15H2,1-6H3,(H,25,29)/t17-,18+,23+/m1/s1.
What are the key properties of [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?
[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 has a molecular weight of 526.73 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 67137243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).