methyl (3R,6S,7aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-6-[1-(2-trimethylsilylethoxycarbonyl)piperidin-4-yl]-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate

C24H41N3O7SSi — CID 91250266

IUPACmethyl (3R,6S,7aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-6-[1-(2-trimethylsilylethoxycarbonyl)piperidin-4-yl]-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
SMILESCOC(=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/C24H41N3O7SSi/c1-23(2,3)34-21(30)25-24(14-18-27(20(24)29)17(15-35-18)19(28)32-4)16-8-10-26(11-9-16)22(31)33-12-13-36(5,6)7/h16-18H,8-15H2,1-7H3,(H,25,30)/t17-,18-,24-/m0/s1
InChIKeyXWFCURVYPKNMAM-XFAGBWLFSA-N
MW543.76 g/mol
LogP3.28
Rot. Bonds6

About methyl (3R,6S,7aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-6-[1-(2-trimethylsilylethoxycarbonyl)piperidin-4-yl]-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate

methyl (3R,6S,7aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-6-[1-(2-trimethylsilylethoxycarbonyl)piperidin-4-yl]-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate (PubChem CID 91250266) has the molecular formula C24H41N3O7SSi and a molecular weight of 543.76 g/mol. Its IUPAC name is methyl (3R,6S,7aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-6-[1-(2-trimethylsilylethoxycarbonyl)piperidin-4-yl]-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R,6S,7aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-6-[1-(2-trimethylsilylethoxycarbonyl)piperidin-4-yl]-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
PubChem CID91250266
Molecular FormulaC24H41N3O7SSi
Molecular Weight543.76 g/mol
Exact Mass543.24
IUPAC Namemethyl (3R,6S,7aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-6-[1-(2-trimethylsilylethoxycarbonyl)piperidin-4-yl]-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
SMILESCOC(=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/C24H41N3O7SSi/c1-23(2,3)34-21(30)25-24(14-18-27(20(24)29)17(15-35-18)19(28)32-4)16-8-10-26(11-9-16)22(31)33-12-13-36(5,6)7/h16-18H,8-15H2,1-7H3,(H,25,30)/t17-,18-,24-/m0/s1
InChIKeyXWFCURVYPKNMAM-XFAGBWLFSA-N
XLogP3.28
TPSA114.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.76
LogP ≤ 53.28
H-Bond Donors ≤ 51
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 methyl (3R,6S,7aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-6-[1-(2-trimethylsilylethoxycarbonyl)piperidin-4-yl]-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3R,6S,7aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-6-[1-(2-trimethylsilylethoxycarbonyl)piperidin-4-yl]-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
The IUPAC name of methyl (3R,6S,7aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-6-[1-(2-trimethylsilylethoxycarbonyl)piperidin-4-yl]-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate (CID 91250266) is methyl (3R,6S,7aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-6-[1-(2-trimethylsilylethoxycarbonyl)piperidin-4-yl]-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate.
What is the SMILES notation for methyl (3R,6S,7aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-6-[1-(2-trimethylsilylethoxycarbonyl)piperidin-4-yl]-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
The canonical SMILES for methyl (3R,6S,7aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-6-[1-(2-trimethylsilylethoxycarbonyl)piperidin-4-yl]-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate is COC(=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 methyl (3R,6S,7aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-6-[1-(2-trimethylsilylethoxycarbonyl)piperidin-4-yl]-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
The InChIKey is XWFCURVYPKNMAM-XFAGBWLFSA-N. The full InChI is InChI=1S/C24H41N3O7SSi/c1-23(2,3)34-21(30)25-24(14-18-27(20(24)29)17(15-35-18)19(28)32-4)16-8-10-26(11-9-16)22(31)33-12-13-36(5,6)7/h16-18H,8-15H2,1-7H3,(H,25,30)/t17-,18-,24-/m0/s1.
What are the key properties of methyl (3R,6S,7aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-6-[1-(2-trimethylsilylethoxycarbonyl)piperidin-4-yl]-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
methyl (3R,6S,7aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-6-[1-(2-trimethylsilylethoxycarbonyl)piperidin-4-yl]-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate has a molecular weight of 543.76 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,6S,7aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-6-[1-(2-trimethylsilylethoxycarbonyl)piperidin-4-yl]-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate is sourced from PubChem (CID 91250266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).