tert-butyl N-[(1S,2R)-2-[[2-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-6-fluoro-1-oxo-3H-isoindol-5-yl]methyl]cyclohexyl]carbamate

C31H46FN3O6Si — CID 169068120

About tert-butyl N-[(1S,2R)-2-[[2-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-6-fluoro-1-oxo-3H-isoindol-5-yl]methyl]cyclohexyl]carbamate

tert-butyl N-[(1S,2R)-2-[[2-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-6-fluoro-1-oxo-3H-isoindol-5-yl]methyl]cyclohexyl]carbamate (PubChem CID 169068120) has the molecular formula C31H46FN3O6Si and a molecular weight of 603.81 g/mol. Its IUPAC name is tert-butyl N-[(1S,2R)-2-[[2-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-6-fluoro-1-oxo-3H-isoindol-5-yl]methyl]cyclohexyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S,2R)-2-[[2-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-6-fluoro-1-oxo-3H-isoindol-5-yl]methyl]cyclohexyl]carbamate
• PubChem CID: 169068120
• Molecular Formula: C31H46FN3O6Si
• Molecular Weight: 603.81 g/mol
• Exact Mass: 603.31
• IUPAC Name: tert-butyl N-[(1S,2R)-2-[[2-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-6-fluoro-1-oxo-3H-isoindol-5-yl]methyl]cyclohexyl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@H]1CCCC[C@@H]1Cc1cc2c(cc1F)C(=O)N(C1CCC(=O)N(COCC[Si](C)(C)C)C1=O)C2
• InChI: InChI=1S/C31H46FN3O6Si/c1-31(2,3)41-30(39)33-25-10-8-7-9-20(25)15-21-16-22-18-34(28(37)23(22)17-24(21)32)26-11-12-27(36)35(29(26)38)19-40-13-14-42(4,5)6/h16-17,20,25-26H,7-15,18-19H2,1-6H3,(H,33,39)/t20-,25+,26?/m1/s1
• InChIKey: OYXNGEUIAUPDNK-ACIRKUTISA-N
• XLogP: 5.24
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.81
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 N-[(1S,2R)-2-[[2-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-6-fluoro-1-oxo-3H-isoindol-5-yl]methyl]cyclohexyl]carbamate?

The IUPAC name of tert-butyl N-[(1S,2R)-2-[[2-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-6-fluoro-1-oxo-3H-isoindol-5-yl]methyl]cyclohexyl]carbamate (CID 169068120) is tert-butyl N-[(1S,2R)-2-[[2-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-6-fluoro-1-oxo-3H-isoindol-5-yl]methyl]cyclohexyl]carbamate.

What is the SMILES notation for tert-butyl N-[(1S,2R)-2-[[2-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-6-fluoro-1-oxo-3H-isoindol-5-yl]methyl]cyclohexyl]carbamate?

The canonical SMILES for tert-butyl N-[(1S,2R)-2-[[2-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-6-fluoro-1-oxo-3H-isoindol-5-yl]methyl]cyclohexyl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCCC[C@@H]1Cc1cc2c(cc1F)C(=O)N(C1CCC(=O)N(COCC[Si](C)(C)C)C1=O)C2.

What is the InChIKey of tert-butyl N-[(1S,2R)-2-[[2-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-6-fluoro-1-oxo-3H-isoindol-5-yl]methyl]cyclohexyl]carbamate?

The InChIKey is OYXNGEUIAUPDNK-ACIRKUTISA-N. The full InChI is InChI=1S/C31H46FN3O6Si/c1-31(2,3)41-30(39)33-25-10-8-7-9-20(25)15-21-16-22-18-34(28(37)23(22)17-24(21)32)26-11-12-27(36)35(29(26)38)19-40-13-14-42(4,5)6/h16-17,20,25-26H,7-15,18-19H2,1-6H3,(H,33,39)/t20-,25+,26?/m1/s1.

What are the key properties of tert-butyl N-[(1S,2R)-2-[[2-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-6-fluoro-1-oxo-3H-isoindol-5-yl]methyl]cyclohexyl]carbamate?

tert-butyl N-[(1S,2R)-2-[[2-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-6-fluoro-1-oxo-3H-isoindol-5-yl]methyl]cyclohexyl]carbamate has a molecular weight of 603.81 g/mol, XLogP of 5.24, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S,2R)-2-[[2-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-6-fluoro-1-oxo-3H-isoindol-5-yl]methyl]cyclohexyl]carbamate is sourced from PubChem (CID 169068120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).