tert-butyl (2S,4S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate

C27H39NO6SSi — CID 86653919

IUPACtert-butyl (2S,4S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](OS(C)(=O)=O)C[C@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C27H39NO6SSi/c1-26(2,3)33-25(29)28-19-22(34-35(7,30)31)18-21(28)20-32-36(27(4,5)6,23-14-10-8-11-15-23)24-16-12-9-13-17-24/h8-17,21-22H,18-20H2,1-7H3/t21-,22-/m0/s1
InChIKeyUVIFXZWVSCGIOO-VXKWHMMOSA-N
MW533.76 g/mol
LogP3.92
Rot. Bonds7

About tert-butyl (2S,4S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate

tert-butyl (2S,4S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate (PubChem CID 86653919) has the molecular formula C27H39NO6SSi and a molecular weight of 533.76 g/mol. Its IUPAC name is tert-butyl (2S,4S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate
PubChem CID86653919
Molecular FormulaC27H39NO6SSi
Molecular Weight533.76 g/mol
Exact Mass533.23
IUPAC Nametert-butyl (2S,4S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](OS(C)(=O)=O)C[C@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C27H39NO6SSi/c1-26(2,3)33-25(29)28-19-22(34-35(7,30)31)18-21(28)20-32-36(27(4,5)6,23-14-10-8-11-15-23)24-16-12-9-13-17-24/h8-17,21-22H,18-20H2,1-7H3/t21-,22-/m0/s1
InChIKeyUVIFXZWVSCGIOO-VXKWHMMOSA-N
XLogP3.92
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.76
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate (CID 86653919) is tert-butyl (2S,4S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](OS(C)(=O)=O)C[C@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of tert-butyl (2S,4S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate?
The InChIKey is UVIFXZWVSCGIOO-VXKWHMMOSA-N. The full InChI is InChI=1S/C27H39NO6SSi/c1-26(2,3)33-25(29)28-19-22(34-35(7,30)31)18-21(28)20-32-36(27(4,5)6,23-14-10-8-11-15-23)24-16-12-9-13-17-24/h8-17,21-22H,18-20H2,1-7H3/t21-,22-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate has a molecular weight of 533.76 g/mol, XLogP of 3.92, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate is sourced from PubChem (CID 86653919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).