diethyl (2S)-2-[(E)-3-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylimidazol-2-yl]prop-2-enyl]butanedioate

C22H38N2O5Si — CID 42640199

IUPACdiethyl (2S)-2-[(E)-3-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylimidazol-2-yl]prop-2-enyl]butanedioate
SMILESCCOC(=O)C[C@H](C/C=C/c1ncc(CO[Si](C)(C)C(C)(C)C)n1C)C(=O)OCC
InChIInChI=1S/C22H38N2O5Si/c1-9-27-20(25)14-17(21(26)28-10-2)12-11-13-19-23-15-18(24(19)6)16-29-30(7,8)22(3,4)5/h11,13,15,17H,9-10,12,14,16H2,1-8H3/b13-11+/t17-/m0/s1
InChIKeyNWAIUHSNWOSJBN-HVJHFUJKSA-N
MW438.64 g/mol
LogP4.48
Rot. Bonds11

About diethyl (2S)-2-[(E)-3-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylimidazol-2-yl]prop-2-enyl]butanedioate

diethyl (2S)-2-[(E)-3-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylimidazol-2-yl]prop-2-enyl]butanedioate (PubChem CID 42640199) has the molecular formula C22H38N2O5Si and a molecular weight of 438.64 g/mol. Its IUPAC name is diethyl (2S)-2-[(E)-3-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylimidazol-2-yl]prop-2-enyl]butanedioate.

Molecular Properties

Compound Namediethyl (2S)-2-[(E)-3-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylimidazol-2-yl]prop-2-enyl]butanedioate
PubChem CID42640199
Molecular FormulaC22H38N2O5Si
Molecular Weight438.64 g/mol
Exact Mass438.25
IUPAC Namediethyl (2S)-2-[(E)-3-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylimidazol-2-yl]prop-2-enyl]butanedioate
SMILESCCOC(=O)C[C@H](C/C=C/c1ncc(CO[Si](C)(C)C(C)(C)C)n1C)C(=O)OCC
InChIInChI=1S/C22H38N2O5Si/c1-9-27-20(25)14-17(21(26)28-10-2)12-11-13-19-23-15-18(24(19)6)16-29-30(7,8)22(3,4)5/h11,13,15,17H,9-10,12,14,16H2,1-8H3/b13-11+/t17-/m0/s1
InChIKeyNWAIUHSNWOSJBN-HVJHFUJKSA-N
XLogP4.48
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.64
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl (2S)-2-[(E)-3-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylimidazol-2-yl]prop-2-enyl]butanedioate?
The IUPAC name of diethyl (2S)-2-[(E)-3-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylimidazol-2-yl]prop-2-enyl]butanedioate (CID 42640199) is diethyl (2S)-2-[(E)-3-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylimidazol-2-yl]prop-2-enyl]butanedioate.
What is the SMILES notation for diethyl (2S)-2-[(E)-3-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylimidazol-2-yl]prop-2-enyl]butanedioate?
The canonical SMILES for diethyl (2S)-2-[(E)-3-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylimidazol-2-yl]prop-2-enyl]butanedioate is CCOC(=O)C[C@H](C/C=C/c1ncc(CO[Si](C)(C)C(C)(C)C)n1C)C(=O)OCC.
What is the InChIKey of diethyl (2S)-2-[(E)-3-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylimidazol-2-yl]prop-2-enyl]butanedioate?
The InChIKey is NWAIUHSNWOSJBN-HVJHFUJKSA-N. The full InChI is InChI=1S/C22H38N2O5Si/c1-9-27-20(25)14-17(21(26)28-10-2)12-11-13-19-23-15-18(24(19)6)16-29-30(7,8)22(3,4)5/h11,13,15,17H,9-10,12,14,16H2,1-8H3/b13-11+/t17-/m0/s1.
What are the key properties of diethyl (2S)-2-[(E)-3-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylimidazol-2-yl]prop-2-enyl]butanedioate?
diethyl (2S)-2-[(E)-3-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylimidazol-2-yl]prop-2-enyl]butanedioate has a molecular weight of 438.64 g/mol, XLogP of 4.48, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S)-2-[(E)-3-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylimidazol-2-yl]prop-2-enyl]butanedioate is sourced from PubChem (CID 42640199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).