tert-butyl N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-6-nitrohexan-2-yl]carbamate

C27H40N2O5Si — CID 11249074

About tert-butyl N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-6-nitrohexan-2-yl]carbamate

tert-butyl N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-6-nitrohexan-2-yl]carbamate (PubChem CID 11249074) has the molecular formula C27H40N2O5Si and a molecular weight of 500.71 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-6-nitrohexan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-6-nitrohexan-2-yl]carbamate
• PubChem CID: 11249074
• Molecular Formula: C27H40N2O5Si
• Molecular Weight: 500.71 g/mol
• Exact Mass: 500.27
• IUPAC Name: tert-butyl N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-6-nitrohexan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@@H](CCCC[N+](=O)[O-])CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C27H40N2O5Si/c1-26(2,3)34-25(30)28-22(15-13-14-20-29(31)32)21-33-35(27(4,5)6,23-16-9-7-10-17-23)24-18-11-8-12-19-24/h7-12,16-19,22H,13-15,20-21H2,1-6H3,(H,28,30)/t22-/m0/s1
• InChIKey: RTKGMLGIEAPNKZ-QFIPXVFZSA-N
• XLogP: 4.90
• TPSA: 90.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.71
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-6-nitrohexan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-6-nitrohexan-2-yl]carbamate (CID 11249074) is tert-butyl N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-6-nitrohexan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-6-nitrohexan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-6-nitrohexan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](CCCC[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-6-nitrohexan-2-yl]carbamate?

The InChIKey is RTKGMLGIEAPNKZ-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H40N2O5Si/c1-26(2,3)34-25(30)28-22(15-13-14-20-29(31)32)21-33-35(27(4,5)6,23-16-9-7-10-17-23)24-18-11-8-12-19-24/h7-12,16-19,22H,13-15,20-21H2,1-6H3,(H,28,30)/t22-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-6-nitrohexan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-6-nitrohexan-2-yl]carbamate has a molecular weight of 500.71 g/mol, XLogP of 4.90, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[tert-butyl(diphenyl)silyl]oxy-6-nitrohexan-2-yl]carbamate is sourced from PubChem (CID 11249074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).