tert-butyl (4S)-4-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxo-3-phenylselanylpyrrolidine-1-carboxylate

C30H48N2O6SeSi — CID 11802251

About tert-butyl (4S)-4-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxo-3-phenylselanylpyrrolidine-1-carboxylate

tert-butyl (4S)-4-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxo-3-phenylselanylpyrrolidine-1-carboxylate (PubChem CID 11802251) has the molecular formula C30H48N2O6SeSi and a molecular weight of 639.77 g/mol. Its IUPAC name is tert-butyl (4S)-4-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxo-3-phenylselanylpyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (4S)-4-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxo-3-phenylselanylpyrrolidine-1-carboxylate
• PubChem CID: 11802251
• Molecular Formula: C30H48N2O6SeSi
• Molecular Weight: 639.77 g/mol
• Exact Mass: 640.24
• IUPAC Name: tert-butyl (4S)-4-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxo-3-phenylselanylpyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C[C@@H]([C@@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)CN2C(=O)OC(C)(C)C)C([Se]c2ccccc2)C1=O
• InChI: InChI=1S/C30H48N2O6SeSi/c1-28(2,3)36-26(34)31-18-20(38-40(10,11)30(7,8)9)17-23(31)22-19-32(27(35)37-29(4,5)6)25(33)24(22)39-21-15-13-12-14-16-21/h12-16,20,22-24H,17-19H2,1-11H3/t20-,22+,23+,24?/m1/s1
• InChIKey: KFRQDVAYHHRJFY-JDMZLTFJSA-N
• XLogP: 5.60
• TPSA: 85.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.77
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxo-3-phenylselanylpyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (4S)-4-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxo-3-phenylselanylpyrrolidine-1-carboxylate (CID 11802251) is tert-butyl (4S)-4-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxo-3-phenylselanylpyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (4S)-4-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxo-3-phenylselanylpyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (4S)-4-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxo-3-phenylselanylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H]([C@@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)CN2C(=O)OC(C)(C)C)C([Se]c2ccccc2)C1=O.

What is the InChIKey of tert-butyl (4S)-4-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxo-3-phenylselanylpyrrolidine-1-carboxylate?

The InChIKey is KFRQDVAYHHRJFY-JDMZLTFJSA-N. The full InChI is InChI=1S/C30H48N2O6SeSi/c1-28(2,3)36-26(34)31-18-20(38-40(10,11)30(7,8)9)17-23(31)22-19-32(27(35)37-29(4,5)6)25(33)24(22)39-21-15-13-12-14-16-21/h12-16,20,22-24H,17-19H2,1-11H3/t20-,22+,23+,24?/m1/s1.

What are the key properties of tert-butyl (4S)-4-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxo-3-phenylselanylpyrrolidine-1-carboxylate?

tert-butyl (4S)-4-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxo-3-phenylselanylpyrrolidine-1-carboxylate has a molecular weight of 639.77 g/mol, XLogP of 5.60, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4S)-4-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-oxo-3-phenylselanylpyrrolidine-1-carboxylate is sourced from PubChem (CID 11802251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).