trans-ethyl (1R,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-fluorocyclopropane-1-carboxylate

C23H29FO3Si — CID 134934274

IUPACtrans-ethyl (1R,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-fluorocyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@]1(F)C[C@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C23H29FO3Si/c1-5-26-21(25)23(24)16-18(23)17-27-28(22(2,3)4,19-12-8-6-9-13-19)20-14-10-7-11-15-20/h6-15,18H,5,16-17H2,1-4H3/t18-,23+/m0/s1
InChIKeyXJEXASYPWJEWEA-FDDCHVKYSA-N
MW400.57 g/mol
LogP3.85
Rot. Bonds7

About trans-ethyl (1R,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-fluorocyclopropane-1-carboxylate

trans-ethyl (1R,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-fluorocyclopropane-1-carboxylate (PubChem CID 134934274) has the molecular formula C23H29FO3Si and a molecular weight of 400.57 g/mol. Its IUPAC name is trans-ethyl (1R,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-fluorocyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1R,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-fluorocyclopropane-1-carboxylate
PubChem CID134934274
Molecular FormulaC23H29FO3Si
Molecular Weight400.57 g/mol
Exact Mass400.19
IUPAC Nametrans-ethyl (1R,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-fluorocyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@]1(F)C[C@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C23H29FO3Si/c1-5-26-21(25)23(24)16-18(23)17-27-28(22(2,3)4,19-12-8-6-9-13-19)20-14-10-7-11-15-20/h6-15,18H,5,16-17H2,1-4H3/t18-,23+/m0/s1
InChIKeyXJEXASYPWJEWEA-FDDCHVKYSA-N
XLogP3.85
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.57
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 trans-ethyl (1R,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-fluorocyclopropane-1-carboxylate?
The IUPAC name of trans-ethyl (1R,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-fluorocyclopropane-1-carboxylate (CID 134934274) is trans-ethyl (1R,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-fluorocyclopropane-1-carboxylate.
What is the SMILES notation for trans-ethyl (1R,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-fluorocyclopropane-1-carboxylate?
The canonical SMILES for trans-ethyl (1R,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-fluorocyclopropane-1-carboxylate is CCOC(=O)[C@@]1(F)C[C@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of trans-ethyl (1R,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-fluorocyclopropane-1-carboxylate?
The InChIKey is XJEXASYPWJEWEA-FDDCHVKYSA-N. The full InChI is InChI=1S/C23H29FO3Si/c1-5-26-21(25)23(24)16-18(23)17-27-28(22(2,3)4,19-12-8-6-9-13-19)20-14-10-7-11-15-20/h6-15,18H,5,16-17H2,1-4H3/t18-,23+/m0/s1.
What are the key properties of trans-ethyl (1R,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-fluorocyclopropane-1-carboxylate?
trans-ethyl (1R,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-fluorocyclopropane-1-carboxylate has a molecular weight of 400.57 g/mol, XLogP of 3.85, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-ethyl (1R,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-fluorocyclopropane-1-carboxylate is sourced from PubChem (CID 134934274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).