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

C27H53N3O4Si2 — CID 134958997

IUPACtert-butyl (2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[(Z)-1-cyano-2-(dimethylamino)ethenyl]pyrrolidine-1-carboxylate
SMILESCN(C)/C=C(\C#N)[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H](CO[Si](C)(C)C(C)(C)C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C27H53N3O4Si2/c1-25(2,3)33-24(31)30-21(19-32-35(12,13)26(4,5)6)16-22(34-36(14,15)27(7,8)9)23(30)20(17-28)18-29(10)11/h18,21-23H,16,19H2,1-15H3/b20-18+/t21-,22+,23-/m0/s1
InChIKeyBALXNRIBTJDALX-MPVJOZHOSA-N
MW539.91 g/mol
LogP6.75
Rot. Bonds7

About tert-butyl (2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[(Z)-1-cyano-2-(dimethylamino)ethenyl]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-(dimethylamino)ethenyl]pyrrolidine-1-carboxylate (PubChem CID 134958997) has the molecular formula C27H53N3O4Si2 and a molecular weight of 539.91 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-(dimethylamino)ethenyl]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-(dimethylamino)ethenyl]pyrrolidine-1-carboxylate
PubChem CID134958997
Molecular FormulaC27H53N3O4Si2
Molecular Weight539.91 g/mol
Exact Mass539.36
IUPAC Nametert-butyl (2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[(Z)-1-cyano-2-(dimethylamino)ethenyl]pyrrolidine-1-carboxylate
SMILESCN(C)/C=C(\C#N)[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H](CO[Si](C)(C)C(C)(C)C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C27H53N3O4Si2/c1-25(2,3)33-24(31)30-21(19-32-35(12,13)26(4,5)6)16-22(34-36(14,15)27(7,8)9)23(30)20(17-28)18-29(10)11/h18,21-23H,16,19H2,1-15H3/b20-18+/t21-,22+,23-/m0/s1
InChIKeyBALXNRIBTJDALX-MPVJOZHOSA-N
XLogP6.75
TPSA75.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.91
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-(dimethylamino)ethenyl]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-(dimethylamino)ethenyl]pyrrolidine-1-carboxylate (CID 134958997) is tert-butyl (2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-[(Z)-1-cyano-2-(dimethylamino)ethenyl]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-(dimethylamino)ethenyl]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-(dimethylamino)ethenyl]pyrrolidine-1-carboxylate is CN(C)/C=C(\C#N)[C@H]1[C@H](O[Si](C)(C)C(C)(C)C)C[C@@H](CO[Si](C)(C)C(C)(C)C)N1C(=O)OC(C)(C)C.
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-(dimethylamino)ethenyl]pyrrolidine-1-carboxylate?
The InChIKey is BALXNRIBTJDALX-MPVJOZHOSA-N. The full InChI is InChI=1S/C27H53N3O4Si2/c1-25(2,3)33-24(31)30-21(19-32-35(12,13)26(4,5)6)16-22(34-36(14,15)27(7,8)9)23(30)20(17-28)18-29(10)11/h18,21-23H,16,19H2,1-15H3/b20-18+/t21-,22+,23-/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-(dimethylamino)ethenyl]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-(dimethylamino)ethenyl]pyrrolidine-1-carboxylate has a molecular weight of 539.91 g/mol, XLogP of 6.75, 7 rotatable bonds, 0 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-(dimethylamino)ethenyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 134958997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).