tert-butyl N-[(1R)-3-[tert-butyl(dimethyl)silyl]oxy-1-ethoxy-1-(2-iodoethoxy)propan-2-yl]carbamate

C18H38INO5Si — CID 87647512

About tert-butyl N-[(1R)-3-[tert-butyl(dimethyl)silyl]oxy-1-ethoxy-1-(2-iodoethoxy)propan-2-yl]carbamate

tert-butyl N-[(1R)-3-[tert-butyl(dimethyl)silyl]oxy-1-ethoxy-1-(2-iodoethoxy)propan-2-yl]carbamate (PubChem CID 87647512) has the molecular formula C18H38INO5Si and a molecular weight of 503.49 g/mol. Its IUPAC name is tert-butyl N-[(1R)-3-[tert-butyl(dimethyl)silyl]oxy-1-ethoxy-1-(2-iodoethoxy)propan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(1R)-3-[tert-butyl(dimethyl)silyl]oxy-1-ethoxy-1-(2-iodoethoxy)propan-2-yl]carbamate
• PubChem CID: 87647512
• Molecular Formula: C18H38INO5Si
• Molecular Weight: 503.49 g/mol
• Exact Mass: 503.16
• IUPAC Name: tert-butyl N-[(1R)-3-[tert-butyl(dimethyl)silyl]oxy-1-ethoxy-1-(2-iodoethoxy)propan-2-yl]carbamate
• SMILES: CCOC(OCCI)C(CO[Si](C)(C)C(C)(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C18H38INO5Si/c1-10-22-15(23-12-11-19)14(20-16(21)25-17(2,3)4)13-24-26(8,9)18(5,6)7/h14-15H,10-13H2,1-9H3,(H,20,21)
• InChIKey: SFAFEHDJPBIEMB-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 66.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.49
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-3-[tert-butyl(dimethyl)silyl]oxy-1-ethoxy-1-(2-iodoethoxy)propan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(1R)-3-[tert-butyl(dimethyl)silyl]oxy-1-ethoxy-1-(2-iodoethoxy)propan-2-yl]carbamate (CID 87647512) is tert-butyl N-[(1R)-3-[tert-butyl(dimethyl)silyl]oxy-1-ethoxy-1-(2-iodoethoxy)propan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(1R)-3-[tert-butyl(dimethyl)silyl]oxy-1-ethoxy-1-(2-iodoethoxy)propan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(1R)-3-[tert-butyl(dimethyl)silyl]oxy-1-ethoxy-1-(2-iodoethoxy)propan-2-yl]carbamate is CCOC(OCCI)C(CO[Si](C)(C)C(C)(C)C)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[(1R)-3-[tert-butyl(dimethyl)silyl]oxy-1-ethoxy-1-(2-iodoethoxy)propan-2-yl]carbamate?

The InChIKey is SFAFEHDJPBIEMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38INO5Si/c1-10-22-15(23-12-11-19)14(20-16(21)25-17(2,3)4)13-24-26(8,9)18(5,6)7/h14-15H,10-13H2,1-9H3,(H,20,21).

What are the key properties of tert-butyl N-[(1R)-3-[tert-butyl(dimethyl)silyl]oxy-1-ethoxy-1-(2-iodoethoxy)propan-2-yl]carbamate?

tert-butyl N-[(1R)-3-[tert-butyl(dimethyl)silyl]oxy-1-ethoxy-1-(2-iodoethoxy)propan-2-yl]carbamate has a molecular weight of 503.49 g/mol, XLogP of 4.72, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(1R)-3-[tert-butyl(dimethyl)silyl]oxy-1-ethoxy-1-(2-iodoethoxy)propan-2-yl]carbamate is sourced from PubChem (CID 87647512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).