[(2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[4-(trifluoromethyl)phenyl]hex-4-en-2-yl]carbamic acid

C20H30F3NO3Si — CID 67089519

About [(2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[4-(trifluoromethyl)phenyl]hex-4-en-2-yl]carbamic acid

[(2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[4-(trifluoromethyl)phenyl]hex-4-en-2-yl]carbamic acid (PubChem CID 67089519) has the molecular formula C20H30F3NO3Si and a molecular weight of 417.54 g/mol. Its IUPAC name is [(2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[4-(trifluoromethyl)phenyl]hex-4-en-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[4-(trifluoromethyl)phenyl]hex-4-en-2-yl]carbamic acid
• PubChem CID: 67089519
• Molecular Formula: C20H30F3NO3Si
• Molecular Weight: 417.54 g/mol
• Exact Mass: 417.19
• IUPAC Name: [(2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[4-(trifluoromethyl)phenyl]hex-4-en-2-yl]carbamic acid
• SMILES: CC=C[C@@H](c1ccc(C(F)(F)F)cc1)[C@@H](CO[Si](C)(C)C(C)(C)C)NC(=O)O
• InChI: InChI=1S/C20H30F3NO3Si/c1-7-8-16(14-9-11-15(12-10-14)20(21,22)23)17(24-18(25)26)13-27-28(5,6)19(2,3)4/h7-12,16-17,24H,13H2,1-6H3,(H,25,26)/t16-,17+/m0/s1
• InChIKey: KUEBGPKAWKKDEO-DLBZAZTESA-N
• XLogP: 6.02
• TPSA: 58.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	417.54
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[4-(trifluoromethyl)phenyl]hex-4-en-2-yl]carbamic acid?

The IUPAC name of [(2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[4-(trifluoromethyl)phenyl]hex-4-en-2-yl]carbamic acid (CID 67089519) is [(2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[4-(trifluoromethyl)phenyl]hex-4-en-2-yl]carbamic acid.

What is the SMILES notation for [(2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[4-(trifluoromethyl)phenyl]hex-4-en-2-yl]carbamic acid?

The canonical SMILES for [(2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[4-(trifluoromethyl)phenyl]hex-4-en-2-yl]carbamic acid is CC=C[C@@H](c1ccc(C(F)(F)F)cc1)[C@@H](CO[Si](C)(C)C(C)(C)C)NC(=O)O.

What is the InChIKey of [(2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[4-(trifluoromethyl)phenyl]hex-4-en-2-yl]carbamic acid?

The InChIKey is KUEBGPKAWKKDEO-DLBZAZTESA-N. The full InChI is InChI=1S/C20H30F3NO3Si/c1-7-8-16(14-9-11-15(12-10-14)20(21,22)23)17(24-18(25)26)13-27-28(5,6)19(2,3)4/h7-12,16-17,24H,13H2,1-6H3,(H,25,26)/t16-,17+/m0/s1.

What are the key properties of [(2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[4-(trifluoromethyl)phenyl]hex-4-en-2-yl]carbamic acid?

[(2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[4-(trifluoromethyl)phenyl]hex-4-en-2-yl]carbamic acid has a molecular weight of 417.54 g/mol, XLogP of 6.02, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S)-1-[tert-butyl(dimethyl)silyl]oxy-3-[4-(trifluoromethyl)phenyl]hex-4-en-2-yl]carbamic acid is sourced from PubChem (CID 67089519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).