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

C26H48N2O5Si — CID 18657898

IUPACtert-butyl 4-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-ethenylpyrrolidine-1-carboxylate
SMILESC=CC1CC([C@@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)CN2C(=O)OC(C)(C)C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C26H48N2O5Si/c1-13-19-14-18(16-27(19)22(29)31-24(2,3)4)21-15-20(33-34(11,12)26(8,9)10)17-28(21)23(30)32-25(5,6)7/h13,18-21H,1,14-17H2,2-12H3/t18?,19?,20-,21+/m1/s1
InChIKeyGVNYHXRDYLLCNG-VFUGHAIPSA-N
MW496.77 g/mol
LogP6.20
Rot. Bonds4

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

tert-butyl 4-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-ethenylpyrrolidine-1-carboxylate (PubChem CID 18657898) has the molecular formula C26H48N2O5Si and a molecular weight of 496.77 g/mol. Its IUPAC name is tert-butyl 4-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-ethenylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-ethenylpyrrolidine-1-carboxylate
PubChem CID18657898
Molecular FormulaC26H48N2O5Si
Molecular Weight496.77 g/mol
Exact Mass496.33
IUPAC Nametert-butyl 4-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-ethenylpyrrolidine-1-carboxylate
SMILESC=CC1CC([C@@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)CN2C(=O)OC(C)(C)C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C26H48N2O5Si/c1-13-19-14-18(16-27(19)22(29)31-24(2,3)4)21-15-20(33-34(11,12)26(8,9)10)17-28(21)23(30)32-25(5,6)7/h13,18-21H,1,14-17H2,2-12H3/t18?,19?,20-,21+/m1/s1
InChIKeyGVNYHXRDYLLCNG-VFUGHAIPSA-N
XLogP6.20
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.77
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 4-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-ethenylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-ethenylpyrrolidine-1-carboxylate (CID 18657898) is tert-butyl 4-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-ethenylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-ethenylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-ethenylpyrrolidine-1-carboxylate is C=CC1CC([C@@H]2C[C@@H](O[Si](C)(C)C(C)(C)C)CN2C(=O)OC(C)(C)C)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-ethenylpyrrolidine-1-carboxylate?
The InChIKey is GVNYHXRDYLLCNG-VFUGHAIPSA-N. The full InChI is InChI=1S/C26H48N2O5Si/c1-13-19-14-18(16-27(19)22(29)31-24(2,3)4)21-15-20(33-34(11,12)26(8,9)10)17-28(21)23(30)32-25(5,6)7/h13,18-21H,1,14-17H2,2-12H3/t18?,19?,20-,21+/m1/s1.
What are the key properties of tert-butyl 4-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-ethenylpyrrolidine-1-carboxylate?
tert-butyl 4-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-ethenylpyrrolidine-1-carboxylate has a molecular weight of 496.77 g/mol, XLogP of 6.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-2-ethenylpyrrolidine-1-carboxylate is sourced from PubChem (CID 18657898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).