tert-butyl (3aR,6S,6aS)-6-[[2-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate

C31H45N3O7Si — CID 153312965

About tert-butyl (3aR,6S,6aS)-6-[[2-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate

tert-butyl (3aR,6S,6aS)-6-[[2-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate (PubChem CID 153312965) has the molecular formula C31H45N3O7Si and a molecular weight of 599.80 g/mol. Its IUPAC name is tert-butyl (3aR,6S,6aS)-6-[[2-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3aR,6S,6aS)-6-[[2-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate
• PubChem CID: 153312965
• Molecular Formula: C31H45N3O7Si
• Molecular Weight: 599.80 g/mol
• Exact Mass: 599.30
• IUPAC Name: tert-butyl (3aR,6S,6aS)-6-[[2-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC[C@H]2CC[C@H](Oc3ccc4c(c3)CN(C3CCC(=O)N(COCC[Si](C)(C)C)C3=O)C4=O)[C@H]21
• InChI: InChI=1S/C31H45N3O7Si/c1-31(2,3)41-30(38)32-14-13-20-7-11-25(27(20)32)40-22-8-9-23-21(17-22)18-33(28(23)36)24-10-12-26(35)34(29(24)37)19-39-15-16-42(4,5)6/h8-9,17,20,24-25,27H,7,10-16,18-19H2,1-6H3/t20-,24?,25+,27+/m1/s1
• InChIKey: JYCBWBPLBREMSD-GWEVXTKJSA-N
• XLogP: 4.64
• TPSA: 105.69 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.80
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aR,6S,6aS)-6-[[2-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate?

The IUPAC name of tert-butyl (3aR,6S,6aS)-6-[[2-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate (CID 153312965) is tert-butyl (3aR,6S,6aS)-6-[[2-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate.

What is the SMILES notation for tert-butyl (3aR,6S,6aS)-6-[[2-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate?

The canonical SMILES for tert-butyl (3aR,6S,6aS)-6-[[2-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H]2CC[C@H](Oc3ccc4c(c3)CN(C3CCC(=O)N(COCC[Si](C)(C)C)C3=O)C4=O)[C@H]21.

What is the InChIKey of tert-butyl (3aR,6S,6aS)-6-[[2-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate?

The InChIKey is JYCBWBPLBREMSD-GWEVXTKJSA-N. The full InChI is InChI=1S/C31H45N3O7Si/c1-31(2,3)41-30(38)32-14-13-20-7-11-25(27(20)32)40-22-8-9-23-21(17-22)18-33(28(23)36)24-10-12-26(35)34(29(24)37)19-39-15-16-42(4,5)6/h8-9,17,20,24-25,27H,7,10-16,18-19H2,1-6H3/t20-,24?,25+,27+/m1/s1.

What are the key properties of tert-butyl (3aR,6S,6aS)-6-[[2-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate?

tert-butyl (3aR,6S,6aS)-6-[[2-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate has a molecular weight of 599.80 g/mol, XLogP of 4.64, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3aR,6S,6aS)-6-[[2-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate is sourced from PubChem (CID 153312965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).