tert-butyl (2S,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(Z)-3,3,3-trifluoroprop-1-enyl]pyrrolidine-1-carboxylate

C19H34F3NO3Si — CID 145444558

About tert-butyl (2S,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(Z)-3,3,3-trifluoroprop-1-enyl]pyrrolidine-1-carboxylate

tert-butyl (2S,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(Z)-3,3,3-trifluoroprop-1-enyl]pyrrolidine-1-carboxylate (PubChem CID 145444558) has the molecular formula C19H34F3NO3Si and a molecular weight of 409.57 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(Z)-3,3,3-trifluoroprop-1-enyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(Z)-3,3,3-trifluoroprop-1-enyl]pyrrolidine-1-carboxylate
• PubChem CID: 145444558
• Molecular Formula: C19H34F3NO3Si
• Molecular Weight: 409.57 g/mol
• Exact Mass: 409.23
• IUPAC Name: tert-butyl (2S,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(Z)-3,3,3-trifluoroprop-1-enyl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C[C@@H](/C=C\C(F)(F)F)C[C@H]1CO[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C19H34F3NO3Si/c1-17(2,3)26-16(24)23-12-14(9-10-19(20,21)22)11-15(23)13-25-27(7,8)18(4,5)6/h9-10,14-15H,11-13H2,1-8H3/b10-9-/t14-,15-/m0/s1
• InChIKey: HBFKNIZKDAELKM-KZZSIXTMSA-N
• XLogP: 5.75
• TPSA: 38.77 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	409.57
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 tert-butyl (2S,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(Z)-3,3,3-trifluoroprop-1-enyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(Z)-3,3,3-trifluoroprop-1-enyl]pyrrolidine-1-carboxylate (CID 145444558) is tert-butyl (2S,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(Z)-3,3,3-trifluoroprop-1-enyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(Z)-3,3,3-trifluoroprop-1-enyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(Z)-3,3,3-trifluoroprop-1-enyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](/C=C\C(F)(F)F)C[C@H]1CO[Si](C)(C)C(C)(C)C.

What is the InChIKey of tert-butyl (2S,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(Z)-3,3,3-trifluoroprop-1-enyl]pyrrolidine-1-carboxylate?

The InChIKey is HBFKNIZKDAELKM-KZZSIXTMSA-N. The full InChI is InChI=1S/C19H34F3NO3Si/c1-17(2,3)26-16(24)23-12-14(9-10-19(20,21)22)11-15(23)13-25-27(7,8)18(4,5)6/h9-10,14-15H,11-13H2,1-8H3/b10-9-/t14-,15-/m0/s1.

What are the key properties of tert-butyl (2S,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(Z)-3,3,3-trifluoroprop-1-enyl]pyrrolidine-1-carboxylate?

tert-butyl (2S,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(Z)-3,3,3-trifluoroprop-1-enyl]pyrrolidine-1-carboxylate has a molecular weight of 409.57 g/mol, XLogP of 5.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[(Z)-3,3,3-trifluoroprop-1-enyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 145444558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).