tert-butyl (2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate

C28H40N2O5Si — CID 155630213

About tert-butyl (2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 155630213) has the molecular formula C28H40N2O5Si and a molecular weight of 512.72 g/mol. Its IUPAC name is tert-butyl (2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate
• PubChem CID: 155630213
• Molecular Formula: C28H40N2O5Si
• Molecular Weight: 512.72 g/mol
• Exact Mass: 512.27
• IUPAC Name: tert-butyl (2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate
• SMILES: CON(C)C(=O)[C@@H]1[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C28H40N2O5Si/c1-27(2,3)34-26(32)30-20-19-23(24(30)25(31)29(7)33-8)35-36(28(4,5)6,21-15-11-9-12-16-21)22-17-13-10-14-18-22/h9-18,23-24H,19-20H2,1-8H3/t23-,24-/m0/s1
• InChIKey: VSRIHYMFMKRMSM-ZEQRLZLVSA-N
• XLogP: 3.96
• TPSA: 68.31 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.72
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate (CID 155630213) is tert-butyl (2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate is CON(C)C(=O)[C@@H]1[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CCN1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate?

The InChIKey is VSRIHYMFMKRMSM-ZEQRLZLVSA-N. The full InChI is InChI=1S/C28H40N2O5Si/c1-27(2,3)34-26(32)30-20-19-23(24(30)25(31)29(7)33-8)35-36(28(4,5)6,21-15-11-9-12-16-21)22-17-13-10-14-18-22/h9-18,23-24H,19-20H2,1-8H3/t23-,24-/m0/s1.

What are the key properties of tert-butyl (2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate?

tert-butyl (2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 512.72 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,3S)-3-[tert-butyl(diphenyl)silyl]oxy-2-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 155630213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).