[(1R,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-fluorocyclopropyl]methyl benzoate

C28H31FO3Si — CID 142743872

IUPAC[(1R,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-fluorocyclopropyl]methyl benzoate
SMILESCC(C)(C)[Si](OC[C@H]1C[C@]1(F)COC(=O)c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H31FO3Si/c1-27(2,3)33(24-15-9-5-10-16-24,25-17-11-6-12-18-25)32-20-23-19-28(23,29)21-31-26(30)22-13-7-4-8-14-22/h4-18,23H,19-21H2,1-3H3/t23-,28+/m1/s1
InChIKeyLTYKIPPTSSQLBQ-LXFBAYGMSA-N
MW462.64 g/mol
LogP5.15
Rot. Bonds8

About [(1R,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-fluorocyclopropyl]methyl benzoate

[(1R,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-fluorocyclopropyl]methyl benzoate (PubChem CID 142743872) has the molecular formula C28H31FO3Si and a molecular weight of 462.64 g/mol. Its IUPAC name is [(1R,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-fluorocyclopropyl]methyl benzoate.

Molecular Properties

Compound Name[(1R,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-fluorocyclopropyl]methyl benzoate
PubChem CID142743872
Molecular FormulaC28H31FO3Si
Molecular Weight462.64 g/mol
Exact Mass462.20
IUPAC Name[(1R,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-fluorocyclopropyl]methyl benzoate
SMILESCC(C)(C)[Si](OC[C@H]1C[C@]1(F)COC(=O)c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H31FO3Si/c1-27(2,3)33(24-15-9-5-10-16-24,25-17-11-6-12-18-25)32-20-23-19-28(23,29)21-31-26(30)22-13-7-4-8-14-22/h4-18,23H,19-21H2,1-3H3/t23-,28+/m1/s1
InChIKeyLTYKIPPTSSQLBQ-LXFBAYGMSA-N
XLogP5.15
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.64
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(1S,2S)-1-fluoro-2-(hydroxymethyl)cyclopropyl]methyl benzoate
CID 155905212
ethyl 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-fluorocyclopropane-1-carboxylate
CID 174055534
[(1R,2R)-2-(benzoyloxymethyl)-2-(hydroxymethyl)cyclopropyl]methyl benzoate
CID 10545102
2-[(1S,2R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(4-fluorophenyl)-4-hydroxy-2-(hydroxymethyl)cyclopentyl]ethyl benzoate
CID 57048518
[(2R)-2-(2-bromoethynyl)-1-fluorocyclopropyl]methyl benzoate
CID 121350894
[(1R,2S)-2-(bromomethyl)-2-phenylcyclopropyl]methoxy-tert-butyl-diphenylsilane
CID 67980790
[(2R,3S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxyoxolan-3-yl] benzoate
CID 171122774
2-[(2S,3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-fluoro-3-methyloxolan-2-yl]acetic acid
CID 172751639
tert-butyl (2R,3S,4S,5S)-3-benzoyloxy-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4,5-dihydroxypiperidine-1-carboxylate
CID 11444843
[(1S,2R,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-3-methylidenecyclopentyl] benzoate
CID 56651565
[(3S,4R,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-2-methoxyoxolan-3-yl] benzoate
CID 166444221
1-bicyclo[1.1.1]pentanylmethoxy-tert-butyl-diphenylsilane
CID 142733105

Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-fluorocyclopropyl]methyl benzoate?
The IUPAC name of [(1R,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-fluorocyclopropyl]methyl benzoate (CID 142743872) is [(1R,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-fluorocyclopropyl]methyl benzoate.
What is the SMILES notation for [(1R,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-fluorocyclopropyl]methyl benzoate?
The canonical SMILES for [(1R,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-fluorocyclopropyl]methyl benzoate is CC(C)(C)[Si](OC[C@H]1C[C@]1(F)COC(=O)c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(1R,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-fluorocyclopropyl]methyl benzoate?
The InChIKey is LTYKIPPTSSQLBQ-LXFBAYGMSA-N. The full InChI is InChI=1S/C28H31FO3Si/c1-27(2,3)33(24-15-9-5-10-16-24,25-17-11-6-12-18-25)32-20-23-19-28(23,29)21-31-26(30)22-13-7-4-8-14-22/h4-18,23H,19-21H2,1-3H3/t23-,28+/m1/s1.
What are the key properties of [(1R,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-fluorocyclopropyl]methyl benzoate?
[(1R,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-fluorocyclopropyl]methyl benzoate has a molecular weight of 462.64 g/mol, XLogP of 5.15, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-fluorocyclopropyl]methyl benzoate is sourced from PubChem (CID 142743872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).