tert-butyl (2R,4R)-4-tert-butyl-2-dimethylsilyloxy-2-[[4-(oxan-2-yloxymethyl)phenyl]methyl]pyrrolidine-1-carboxylate

C28H47NO5Si — CID 173279486

About tert-butyl (2R,4R)-4-tert-butyl-2-dimethylsilyloxy-2-[[4-(oxan-2-yloxymethyl)phenyl]methyl]pyrrolidine-1-carboxylate

tert-butyl (2R,4R)-4-tert-butyl-2-dimethylsilyloxy-2-[[4-(oxan-2-yloxymethyl)phenyl]methyl]pyrrolidine-1-carboxylate (PubChem CID 173279486) has the molecular formula C28H47NO5Si and a molecular weight of 505.77 g/mol. Its IUPAC name is tert-butyl (2R,4R)-4-tert-butyl-2-dimethylsilyloxy-2-[[4-(oxan-2-yloxymethyl)phenyl]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R,4R)-4-tert-butyl-2-dimethylsilyloxy-2-[[4-(oxan-2-yloxymethyl)phenyl]methyl]pyrrolidine-1-carboxylate
• PubChem CID: 173279486
• Molecular Formula: C28H47NO5Si
• Molecular Weight: 505.77 g/mol
• Exact Mass: 505.32
• IUPAC Name: tert-butyl (2R,4R)-4-tert-butyl-2-dimethylsilyloxy-2-[[4-(oxan-2-yloxymethyl)phenyl]methyl]pyrrolidine-1-carboxylate
• SMILES: C[SiH](C)O[C@@]1(Cc2ccc(COC3CCCCO3)cc2)C[C@H](C(C)(C)C)CN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C28H47NO5Si/c1-26(2,3)23-18-28(34-35(7)8,29(19-23)25(30)33-27(4,5)6)17-21-12-14-22(15-13-21)20-32-24-11-9-10-16-31-24/h12-15,23-24,35H,9-11,16-20H2,1-8H3/t23-,24?,28-/m0/s1
• InChIKey: VKFCWBGDAHQWHH-LRFIKDIPSA-N
• XLogP: 6.27
• TPSA: 57.23 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.77
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	0
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 (2R,4R)-4-tert-butyl-2-dimethylsilyloxy-2-[[4-(oxan-2-yloxymethyl)phenyl]methyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2R,4R)-4-tert-butyl-2-dimethylsilyloxy-2-[[4-(oxan-2-yloxymethyl)phenyl]methyl]pyrrolidine-1-carboxylate (CID 173279486) is tert-butyl (2R,4R)-4-tert-butyl-2-dimethylsilyloxy-2-[[4-(oxan-2-yloxymethyl)phenyl]methyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2R,4R)-4-tert-butyl-2-dimethylsilyloxy-2-[[4-(oxan-2-yloxymethyl)phenyl]methyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2R,4R)-4-tert-butyl-2-dimethylsilyloxy-2-[[4-(oxan-2-yloxymethyl)phenyl]methyl]pyrrolidine-1-carboxylate is C[SiH](C)O[C@@]1(Cc2ccc(COC3CCCCO3)cc2)C[C@H](C(C)(C)C)CN1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2R,4R)-4-tert-butyl-2-dimethylsilyloxy-2-[[4-(oxan-2-yloxymethyl)phenyl]methyl]pyrrolidine-1-carboxylate?

The InChIKey is VKFCWBGDAHQWHH-LRFIKDIPSA-N. The full InChI is InChI=1S/C28H47NO5Si/c1-26(2,3)23-18-28(34-35(7)8,29(19-23)25(30)33-27(4,5)6)17-21-12-14-22(15-13-21)20-32-24-11-9-10-16-31-24/h12-15,23-24,35H,9-11,16-20H2,1-8H3/t23-,24?,28-/m0/s1.

What are the key properties of tert-butyl (2R,4R)-4-tert-butyl-2-dimethylsilyloxy-2-[[4-(oxan-2-yloxymethyl)phenyl]methyl]pyrrolidine-1-carboxylate?

tert-butyl (2R,4R)-4-tert-butyl-2-dimethylsilyloxy-2-[[4-(oxan-2-yloxymethyl)phenyl]methyl]pyrrolidine-1-carboxylate has a molecular weight of 505.77 g/mol, XLogP of 6.27, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,4R)-4-tert-butyl-2-dimethylsilyloxy-2-[[4-(oxan-2-yloxymethyl)phenyl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 173279486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).