tert-butyl N-[5-(5-acetyl-2-chloro-3-nitrophenoxy)-1-[tert-butyl(diphenyl)silyl]oxypentan-2-yl]carbamate

C34H43ClN2O7Si — CID 162163022

About tert-butyl N-[5-(5-acetyl-2-chloro-3-nitrophenoxy)-1-[tert-butyl(diphenyl)silyl]oxypentan-2-yl]carbamate

tert-butyl N-[5-(5-acetyl-2-chloro-3-nitrophenoxy)-1-[tert-butyl(diphenyl)silyl]oxypentan-2-yl]carbamate (PubChem CID 162163022) has the molecular formula C34H43ClN2O7Si and a molecular weight of 655.26 g/mol. Its IUPAC name is tert-butyl N-[5-(5-acetyl-2-chloro-3-nitrophenoxy)-1-[tert-butyl(diphenyl)silyl]oxypentan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[5-(5-acetyl-2-chloro-3-nitrophenoxy)-1-[tert-butyl(diphenyl)silyl]oxypentan-2-yl]carbamate
• PubChem CID: 162163022
• Molecular Formula: C34H43ClN2O7Si
• Molecular Weight: 655.26 g/mol
• Exact Mass: 654.25
• IUPAC Name: tert-butyl N-[5-(5-acetyl-2-chloro-3-nitrophenoxy)-1-[tert-butyl(diphenyl)silyl]oxypentan-2-yl]carbamate
• SMILES: CC(=O)c1cc(OCCCC(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)NC(=O)OC(C)(C)C)c(Cl)c([N+](=O)[O-])c1
• InChI: InChI=1S/C34H43ClN2O7Si/c1-24(38)25-21-29(37(40)41)31(35)30(22-25)42-20-14-15-26(36-32(39)44-33(2,3)4)23-43-45(34(5,6)7,27-16-10-8-11-17-27)28-18-12-9-13-19-28/h8-13,16-19,21-22,26H,14-15,20,23H2,1-7H3,(H,36,39)
• InChIKey: GBRDYTGKSLLLQF-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 117.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.26
LogP ≤ 5	7.08
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': '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-[5-(5-acetyl-2-chloro-3-nitrophenoxy)-1-[tert-butyl(diphenyl)silyl]oxypentan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[5-(5-acetyl-2-chloro-3-nitrophenoxy)-1-[tert-butyl(diphenyl)silyl]oxypentan-2-yl]carbamate (CID 162163022) is tert-butyl N-[5-(5-acetyl-2-chloro-3-nitrophenoxy)-1-[tert-butyl(diphenyl)silyl]oxypentan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[5-(5-acetyl-2-chloro-3-nitrophenoxy)-1-[tert-butyl(diphenyl)silyl]oxypentan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[5-(5-acetyl-2-chloro-3-nitrophenoxy)-1-[tert-butyl(diphenyl)silyl]oxypentan-2-yl]carbamate is CC(=O)c1cc(OCCCC(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)NC(=O)OC(C)(C)C)c(Cl)c([N+](=O)[O-])c1.

What is the InChIKey of tert-butyl N-[5-(5-acetyl-2-chloro-3-nitrophenoxy)-1-[tert-butyl(diphenyl)silyl]oxypentan-2-yl]carbamate?

The InChIKey is GBRDYTGKSLLLQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43ClN2O7Si/c1-24(38)25-21-29(37(40)41)31(35)30(22-25)42-20-14-15-26(36-32(39)44-33(2,3)4)23-43-45(34(5,6)7,27-16-10-8-11-17-27)28-18-12-9-13-19-28/h8-13,16-19,21-22,26H,14-15,20,23H2,1-7H3,(H,36,39).

What are the key properties of tert-butyl N-[5-(5-acetyl-2-chloro-3-nitrophenoxy)-1-[tert-butyl(diphenyl)silyl]oxypentan-2-yl]carbamate?

tert-butyl N-[5-(5-acetyl-2-chloro-3-nitrophenoxy)-1-[tert-butyl(diphenyl)silyl]oxypentan-2-yl]carbamate has a molecular weight of 655.26 g/mol, XLogP of 7.08, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-(5-acetyl-2-chloro-3-nitrophenoxy)-1-[tert-butyl(diphenyl)silyl]oxypentan-2-yl]carbamate is sourced from PubChem (CID 162163022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).