tert-butyl (2S,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]pyrrolidine-1-carboxylate

C25H49NO7Si — CID 153439577

IUPACtert-butyl (2S,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](OCCOCCOC2CCCCO2)C[C@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H49NO7Si/c1-24(2,3)33-23(27)26-18-21(17-20(26)19-32-34(7,8)25(4,5)6)29-15-13-28-14-16-31-22-11-9-10-12-30-22/h20-22H,9-19H2,1-8H3/t20-,21+,22?/m0/s1
InChIKeyHNUMCLXFFFZTKI-UGGDCYSXSA-N
MW503.75 g/mol
LogP4.96
Rot. Bonds11

About tert-butyl (2S,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]pyrrolidine-1-carboxylate

tert-butyl (2S,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]pyrrolidine-1-carboxylate (PubChem CID 153439577) has the molecular formula C25H49NO7Si and a molecular weight of 503.75 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]pyrrolidine-1-carboxylate
PubChem CID153439577
Molecular FormulaC25H49NO7Si
Molecular Weight503.75 g/mol
Exact Mass503.33
IUPAC Nametert-butyl (2S,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](OCCOCCOC2CCCCO2)C[C@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H49NO7Si/c1-24(2,3)33-23(27)26-18-21(17-20(26)19-32-34(7,8)25(4,5)6)29-15-13-28-14-16-31-22-11-9-10-12-30-22/h20-22H,9-19H2,1-8H3/t20-,21+,22?/m0/s1
InChIKeyHNUMCLXFFFZTKI-UGGDCYSXSA-N
XLogP4.96
TPSA75.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.75
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]pyrrolidine-1-carboxylate (CID 153439577) is tert-butyl (2S,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](OCCOCCOC2CCCCO2)C[C@H]1CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl (2S,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]pyrrolidine-1-carboxylate?
The InChIKey is HNUMCLXFFFZTKI-UGGDCYSXSA-N. The full InChI is InChI=1S/C25H49NO7Si/c1-24(2,3)33-23(27)26-18-21(17-20(26)19-32-34(7,8)25(4,5)6)29-15-13-28-14-16-31-22-11-9-10-12-30-22/h20-22H,9-19H2,1-8H3/t20-,21+,22?/m0/s1.
What are the key properties of tert-butyl (2S,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]pyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]pyrrolidine-1-carboxylate has a molecular weight of 503.75 g/mol, XLogP of 4.96, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 153439577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).