methyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-3-[4-(trifluoromethyl)phenyl]propanoate

C23H29F3O3Si — CID 11611889

IUPACmethyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-3-[4-(trifluoromethyl)phenyl]propanoate
SMILESCOC(=O)[C@H](c1ccccc1)[C@@H](O[Si](C)(C)C(C)(C)C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H29F3O3Si/c1-22(2,3)30(5,6)29-20(17-12-14-18(15-13-17)23(24,25)26)19(21(27)28-4)16-10-8-7-9-11-16/h7-15,19-20H,1-6H3/t19-,20+/m1/s1
InChIKeyACTMGDLCLHLNAX-UXHICEINSA-N
MW438.56 g/mol
LogP6.73
Rot. Bonds6

About methyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-3-[4-(trifluoromethyl)phenyl]propanoate

methyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-3-[4-(trifluoromethyl)phenyl]propanoate (PubChem CID 11611889) has the molecular formula C23H29F3O3Si and a molecular weight of 438.56 g/mol. Its IUPAC name is methyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-3-[4-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-3-[4-(trifluoromethyl)phenyl]propanoate
PubChem CID11611889
Molecular FormulaC23H29F3O3Si
Molecular Weight438.56 g/mol
Exact Mass438.18
IUPAC Namemethyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-3-[4-(trifluoromethyl)phenyl]propanoate
SMILESCOC(=O)[C@H](c1ccccc1)[C@@H](O[Si](C)(C)C(C)(C)C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C23H29F3O3Si/c1-22(2,3)30(5,6)29-20(17-12-14-18(15-13-17)23(24,25)26)19(21(27)28-4)16-10-8-7-9-11-16/h7-15,19-20H,1-6H3/t19-,20+/m1/s1
InChIKeyACTMGDLCLHLNAX-UXHICEINSA-N
XLogP6.73
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.56
LogP ≤ 56.73
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 methyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-3-[4-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of methyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-3-[4-(trifluoromethyl)phenyl]propanoate (CID 11611889) is methyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-3-[4-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for methyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-3-[4-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for methyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-3-[4-(trifluoromethyl)phenyl]propanoate is COC(=O)[C@H](c1ccccc1)[C@@H](O[Si](C)(C)C(C)(C)C)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-3-[4-(trifluoromethyl)phenyl]propanoate?
The InChIKey is ACTMGDLCLHLNAX-UXHICEINSA-N. The full InChI is InChI=1S/C23H29F3O3Si/c1-22(2,3)30(5,6)29-20(17-12-14-18(15-13-17)23(24,25)26)19(21(27)28-4)16-10-8-7-9-11-16/h7-15,19-20H,1-6H3/t19-,20+/m1/s1.
What are the key properties of methyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-3-[4-(trifluoromethyl)phenyl]propanoate?
methyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-3-[4-(trifluoromethyl)phenyl]propanoate has a molecular weight of 438.56 g/mol, XLogP of 6.73, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-phenyl-3-[4-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 11611889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).