2,2,2-trichloroethyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C17H32Cl3NO5Si — CID 11113362

About 2,2,2-trichloroethyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

2,2,2-trichloroethyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 11113362) has the molecular formula C17H32Cl3NO5Si and a molecular weight of 464.89 g/mol. Its IUPAC name is 2,2,2-trichloroethyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

• Compound Name: 2,2,2-trichloroethyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
• PubChem CID: 11113362
• Molecular Formula: C17H32Cl3NO5Si
• Molecular Weight: 464.89 g/mol
• Exact Mass: 463.11
• IUPAC Name: 2,2,2-trichloroethyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
• SMILES: CC(C)(C)OC(=O)NC[C@@H](CC(=O)OCC(Cl)(Cl)Cl)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C17H32Cl3NO5Si/c1-15(2,3)25-14(23)21-10-12(26-27(7,8)16(4,5)6)9-13(22)24-11-17(18,19)20/h12H,9-11H2,1-8H3,(H,21,23)/t12-/m1/s1
• InChIKey: XMJACHREGZUCCT-GFCCVEGCSA-N
• XLogP: 5.20
• TPSA: 73.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.89
LogP ≤ 5	5.20
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'}

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The IUPAC name of 2,2,2-trichloroethyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 11113362) is 2,2,2-trichloroethyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

What is the SMILES notation for 2,2,2-trichloroethyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The canonical SMILES for 2,2,2-trichloroethyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CC(C)(C)OC(=O)NC[C@@H](CC(=O)OCC(Cl)(Cl)Cl)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of 2,2,2-trichloroethyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The InChIKey is XMJACHREGZUCCT-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H32Cl3NO5Si/c1-15(2,3)25-14(23)21-10-12(26-27(7,8)16(4,5)6)9-13(22)24-11-17(18,19)20/h12H,9-11H2,1-8H3,(H,21,23)/t12-/m1/s1.

What are the key properties of 2,2,2-trichloroethyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

2,2,2-trichloroethyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 464.89 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trichloroethyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 11113362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).