tert-butyl (2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[(Z)-1-cyano-2-hydroxyethenyl]pyrrolidine-1-carboxylate

C25H48N2O5Si2 — CID 134958996

IUPACtert-butyl (2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[(Z)-1-cyano-2-hydroxyethenyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](CO[Si](C)(C)C(C)(C)C)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1/C(C#N)=C/O
InChIInChI=1S/C25H48N2O5Si2/c1-23(2,3)31-22(29)27-19(17-30-33(10,11)24(4,5)6)14-20(21(27)18(15-26)16-28)32-34(12,13)25(7,8)9/h16,19-21,28H,14,17H2,1-13H3/b18-16+/t19-,20+,21-/m0/s1
InChIKeyUNXNNCKGALKAQB-PVSFNNIRSA-N
MW512.84 g/mol
LogP6.74
Rot. Bonds6

About tert-butyl (2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[(Z)-1-cyano-2-hydroxyethenyl]pyrrolidine-1-carboxylate

tert-butyl (2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[(Z)-1-cyano-2-hydroxyethenyl]pyrrolidine-1-carboxylate (PubChem CID 134958996) has the molecular formula C25H48N2O5Si2 and a molecular weight of 512.84 g/mol. Its IUPAC name is tert-butyl (2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[(Z)-1-cyano-2-hydroxyethenyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[(Z)-1-cyano-2-hydroxyethenyl]pyrrolidine-1-carboxylate
PubChem CID134958996
Molecular FormulaC25H48N2O5Si2
Molecular Weight512.84 g/mol
Exact Mass512.31
IUPAC Nametert-butyl (2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[(Z)-1-cyano-2-hydroxyethenyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](CO[Si](C)(C)C(C)(C)C)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1/C(C#N)=C/O
InChIInChI=1S/C25H48N2O5Si2/c1-23(2,3)31-22(29)27-19(17-30-33(10,11)24(4,5)6)14-20(21(27)18(15-26)16-28)32-34(12,13)25(7,8)9/h16,19-21,28H,14,17H2,1-13H3/b18-16+/t19-,20+,21-/m0/s1
InChIKeyUNXNNCKGALKAQB-PVSFNNIRSA-N
XLogP6.74
TPSA92.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.84
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[(Z)-1-cyano-2-hydroxyethenyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[(Z)-1-cyano-2-hydroxyethenyl]pyrrolidine-1-carboxylate (CID 134958996) is tert-butyl (2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[(Z)-1-cyano-2-hydroxyethenyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[(Z)-1-cyano-2-hydroxyethenyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[(Z)-1-cyano-2-hydroxyethenyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1[C@H](CO[Si](C)(C)C(C)(C)C)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1/C(C#N)=C/O.
What is the InChIKey of tert-butyl (2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[(Z)-1-cyano-2-hydroxyethenyl]pyrrolidine-1-carboxylate?
The InChIKey is UNXNNCKGALKAQB-PVSFNNIRSA-N. The full InChI is InChI=1S/C25H48N2O5Si2/c1-23(2,3)31-22(29)27-19(17-30-33(10,11)24(4,5)6)14-20(21(27)18(15-26)16-28)32-34(12,13)25(7,8)9/h16,19-21,28H,14,17H2,1-13H3/b18-16+/t19-,20+,21-/m0/s1.
What are the key properties of tert-butyl (2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[(Z)-1-cyano-2-hydroxyethenyl]pyrrolidine-1-carboxylate?
tert-butyl (2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[(Z)-1-cyano-2-hydroxyethenyl]pyrrolidine-1-carboxylate has a molecular weight of 512.84 g/mol, XLogP of 6.74, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[(Z)-1-cyano-2-hydroxyethenyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 134958996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).