tert-butyl N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-8,8,8-trifluoro-7-hydroxy-6-nitrooctan-2-yl]carbamate

C29H41F3N2O6Si — CID 11204167

About tert-butyl N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-8,8,8-trifluoro-7-hydroxy-6-nitrooctan-2-yl]carbamate

tert-butyl N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-8,8,8-trifluoro-7-hydroxy-6-nitrooctan-2-yl]carbamate (PubChem CID 11204167) has the molecular formula C29H41F3N2O6Si and a molecular weight of 598.74 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-8,8,8-trifluoro-7-hydroxy-6-nitrooctan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-8,8,8-trifluoro-7-hydroxy-6-nitrooctan-2-yl]carbamate
• PubChem CID: 11204167
• Molecular Formula: C29H41F3N2O6Si
• Molecular Weight: 598.74 g/mol
• Exact Mass: 598.27
• IUPAC Name: tert-butyl N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-8,8,8-trifluoro-7-hydroxy-6-nitrooctan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@@H](CCCC(C(O)C(F)(F)F)[N+](=O)[O-])CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C29H41F3N2O6Si/c1-27(2,3)40-26(36)33-21(14-13-19-24(34(37)38)25(35)29(30,31)32)20-39-41(28(4,5)6,22-15-9-7-10-16-22)23-17-11-8-12-18-23/h7-12,15-18,21,24-25,35H,13-14,19-20H2,1-6H3,(H,33,36)/t21-,24?,25?/m0/s1
• InChIKey: GMDHHMHDGONZPH-ANYOXOOPSA-N
• XLogP: 5.20
• TPSA: 110.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.74
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-8,8,8-trifluoro-7-hydroxy-6-nitrooctan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-8,8,8-trifluoro-7-hydroxy-6-nitrooctan-2-yl]carbamate (CID 11204167) is tert-butyl N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-8,8,8-trifluoro-7-hydroxy-6-nitrooctan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-8,8,8-trifluoro-7-hydroxy-6-nitrooctan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-8,8,8-trifluoro-7-hydroxy-6-nitrooctan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](CCCC(C(O)C(F)(F)F)[N+](=O)[O-])CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.

What is the InChIKey of tert-butyl N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-8,8,8-trifluoro-7-hydroxy-6-nitrooctan-2-yl]carbamate?

The InChIKey is GMDHHMHDGONZPH-ANYOXOOPSA-N. The full InChI is InChI=1S/C29H41F3N2O6Si/c1-27(2,3)40-26(36)33-21(14-13-19-24(34(37)38)25(35)29(30,31)32)20-39-41(28(4,5)6,22-15-9-7-10-16-22)23-17-11-8-12-18-23/h7-12,15-18,21,24-25,35H,13-14,19-20H2,1-6H3,(H,33,36)/t21-,24?,25?/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-8,8,8-trifluoro-7-hydroxy-6-nitrooctan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-8,8,8-trifluoro-7-hydroxy-6-nitrooctan-2-yl]carbamate has a molecular weight of 598.74 g/mol, XLogP of 5.20, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-8,8,8-trifluoro-7-hydroxy-6-nitrooctan-2-yl]carbamate is sourced from PubChem (CID 11204167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).