tert-butyl (4R,5R)-1-benzyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethenylpyrrolidine-2-carboxylate

C25H41NO3Si — CID 90987722

IUPACtert-butyl (4R,5R)-1-benzyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethenylpyrrolidine-2-carboxylate
SMILESC=C[C@@H]1[C@H](CO[Si](C)(C)C(C)(C)C)CC(C(=O)OC(C)(C)C)N1Cc1ccccc1
InChIInChI=1S/C25H41NO3Si/c1-10-21-20(18-28-30(8,9)25(5,6)7)16-22(23(27)29-24(2,3)4)26(21)17-19-14-12-11-13-15-19/h10-15,20-22H,1,16-18H2,2-9H3/t20-,21+,22?/m0/s1
InChIKeyUKLBFXXZBWHLHK-UGGDCYSXSA-N
MW431.69 g/mol
LogP5.80
Rot. Bonds7

About tert-butyl (4R,5R)-1-benzyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethenylpyrrolidine-2-carboxylate

tert-butyl (4R,5R)-1-benzyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethenylpyrrolidine-2-carboxylate (PubChem CID 90987722) has the molecular formula C25H41NO3Si and a molecular weight of 431.69 g/mol. Its IUPAC name is tert-butyl (4R,5R)-1-benzyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethenylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R,5R)-1-benzyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethenylpyrrolidine-2-carboxylate
PubChem CID90987722
Molecular FormulaC25H41NO3Si
Molecular Weight431.69 g/mol
Exact Mass431.29
IUPAC Nametert-butyl (4R,5R)-1-benzyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethenylpyrrolidine-2-carboxylate
SMILESC=C[C@@H]1[C@H](CO[Si](C)(C)C(C)(C)C)CC(C(=O)OC(C)(C)C)N1Cc1ccccc1
InChIInChI=1S/C25H41NO3Si/c1-10-21-20(18-28-30(8,9)25(5,6)7)16-22(23(27)29-24(2,3)4)26(21)17-19-14-12-11-13-15-19/h10-15,20-22H,1,16-18H2,2-9H3/t20-,21+,22?/m0/s1
InChIKeyUKLBFXXZBWHLHK-UGGDCYSXSA-N
XLogP5.80
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.69
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R,5R)-1-benzyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethenylpyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (4R,5R)-1-benzyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethenylpyrrolidine-2-carboxylate (CID 90987722) is tert-butyl (4R,5R)-1-benzyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethenylpyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (4R,5R)-1-benzyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethenylpyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (4R,5R)-1-benzyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethenylpyrrolidine-2-carboxylate is C=C[C@@H]1[C@H](CO[Si](C)(C)C(C)(C)C)CC(C(=O)OC(C)(C)C)N1Cc1ccccc1.
What is the InChIKey of tert-butyl (4R,5R)-1-benzyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethenylpyrrolidine-2-carboxylate?
The InChIKey is UKLBFXXZBWHLHK-UGGDCYSXSA-N. The full InChI is InChI=1S/C25H41NO3Si/c1-10-21-20(18-28-30(8,9)25(5,6)7)16-22(23(27)29-24(2,3)4)26(21)17-19-14-12-11-13-15-19/h10-15,20-22H,1,16-18H2,2-9H3/t20-,21+,22?/m0/s1.
What are the key properties of tert-butyl (4R,5R)-1-benzyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethenylpyrrolidine-2-carboxylate?
tert-butyl (4R,5R)-1-benzyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethenylpyrrolidine-2-carboxylate has a molecular weight of 431.69 g/mol, XLogP of 5.80, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R,5R)-1-benzyl-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-ethenylpyrrolidine-2-carboxylate is sourced from PubChem (CID 90987722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).