tert-butyl N-[(1S,2S)-2-[[2-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]cycloheptyl]carbamate

C31H47N3O7Si — CID 153313010

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

tert-butyl N-[(1S,2S)-2-[[2-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]cycloheptyl]carbamate (PubChem CID 153313010) has the molecular formula C31H47N3O7Si and a molecular weight of 601.82 g/mol. Its IUPAC name is tert-butyl N-[(1S,2S)-2-[[2-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]cycloheptyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1S,2S)-2-[[2-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]cycloheptyl]carbamate
• PubChem CID: 153313010
• Molecular Formula: C31H47N3O7Si
• Molecular Weight: 601.82 g/mol
• Exact Mass: 601.32
• IUPAC Name: tert-butyl N-[(1S,2S)-2-[[2-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]cycloheptyl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@H]1CCCCC[C@@H]1Oc1ccc2c(c1)CN(C1CCC(=O)N(COCC[Si](C)(C)C)C1=O)C2=O
• InChI: InChI=1S/C31H47N3O7Si/c1-31(2,3)41-30(38)32-24-10-8-7-9-11-26(24)40-22-12-13-23-21(18-22)19-33(28(23)36)25-14-15-27(35)34(29(25)37)20-39-16-17-42(4,5)6/h12-13,18,24-26H,7-11,14-17,19-20H2,1-6H3,(H,32,38)/t24-,25?,26-/m0/s1
• InChIKey: QYMYYDSNELPNDJ-ZURQMKNRSA-N
• XLogP: 5.08
• TPSA: 114.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.82
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
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 N-[(1S,2S)-2-[[2-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]cycloheptyl]carbamate?

The IUPAC name of tert-butyl N-[(1S,2S)-2-[[2-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]cycloheptyl]carbamate (CID 153313010) is tert-butyl N-[(1S,2S)-2-[[2-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]cycloheptyl]carbamate.

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

The canonical SMILES for tert-butyl N-[(1S,2S)-2-[[2-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]cycloheptyl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCCCC[C@@H]1Oc1ccc2c(c1)CN(C1CCC(=O)N(COCC[Si](C)(C)C)C1=O)C2=O.

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

The InChIKey is QYMYYDSNELPNDJ-ZURQMKNRSA-N. The full InChI is InChI=1S/C31H47N3O7Si/c1-31(2,3)41-30(38)32-24-10-8-7-9-11-26(24)40-22-12-13-23-21(18-22)19-33(28(23)36)25-14-15-27(35)34(29(25)37)20-39-16-17-42(4,5)6/h12-13,18,24-26H,7-11,14-17,19-20H2,1-6H3,(H,32,38)/t24-,25?,26-/m0/s1.

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

tert-butyl N-[(1S,2S)-2-[[2-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]cycloheptyl]carbamate has a molecular weight of 601.82 g/mol, XLogP of 5.08, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1S,2S)-2-[[2-[2,6-dioxo-1-(2-trimethylsilylethoxymethyl)piperidin-3-yl]-1-oxo-3H-isoindol-5-yl]oxy]cycloheptyl]carbamate is sourced from PubChem (CID 153313010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).