tert-butyl (2S)-2-[5-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]thiophen-2-yl]pyrrolidine-1-carboxylate

C19H35N3O3S2Si — CID 167348239

About tert-butyl (2S)-2-[5-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]thiophen-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[5-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]thiophen-2-yl]pyrrolidine-1-carboxylate (PubChem CID 167348239) has the molecular formula C19H35N3O3S2Si and a molecular weight of 445.73 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]thiophen-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[5-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]thiophen-2-yl]pyrrolidine-1-carboxylate
• PubChem CID: 167348239
• Molecular Formula: C19H35N3O3S2Si
• Molecular Weight: 445.73 g/mol
• Exact Mass: 445.19
• IUPAC Name: tert-butyl (2S)-2-[5-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]thiophen-2-yl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC[C@H]1c1ccc(S(N)(=O)=N[Si](C)(C)C(C)(C)C)s1
• InChI: InChI=1S/C19H35N3O3S2Si/c1-18(2,3)25-17(23)22-13-9-10-14(22)15-11-12-16(26-15)27(20,24)21-28(7,8)19(4,5)6/h11-12,14H,9-10,13H2,1-8H3,(H2,20,21,24)/t14-,27?/m0/s1
• InChIKey: ZQHJGHXPOZJPPL-MMSSRKHESA-N
• XLogP: 5.53
• TPSA: 84.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.73
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[5-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]thiophen-2-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S)-2-[5-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]thiophen-2-yl]pyrrolidine-1-carboxylate (CID 167348239) is tert-butyl (2S)-2-[5-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]thiophen-2-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S)-2-[5-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]thiophen-2-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S)-2-[5-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]thiophen-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1c1ccc(S(N)(=O)=N[Si](C)(C)C(C)(C)C)s1.

What is the InChIKey of tert-butyl (2S)-2-[5-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]thiophen-2-yl]pyrrolidine-1-carboxylate?

The InChIKey is ZQHJGHXPOZJPPL-MMSSRKHESA-N. The full InChI is InChI=1S/C19H35N3O3S2Si/c1-18(2,3)25-17(23)22-13-9-10-14(22)15-11-12-16(26-15)27(20,24)21-28(7,8)19(4,5)6/h11-12,14H,9-10,13H2,1-8H3,(H2,20,21,24)/t14-,27?/m0/s1.

What are the key properties of tert-butyl (2S)-2-[5-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]thiophen-2-yl]pyrrolidine-1-carboxylate?

tert-butyl (2S)-2-[5-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]thiophen-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 445.73 g/mol, XLogP of 5.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[5-[S-amino-N-[tert-butyl(dimethyl)silyl]sulfonimidoyl]thiophen-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 167348239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).