methyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-chlorophenyl)-2-phenylpropanoate

C22H29ClO3Si — CID 11596575

IUPACmethyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-chlorophenyl)-2-phenylpropanoate
SMILESCOC(=O)[C@H](c1ccccc1)[C@@H](O[Si](C)(C)C(C)(C)C)c1ccc(Cl)cc1
InChIInChI=1S/C22H29ClO3Si/c1-22(2,3)27(5,6)26-20(17-12-14-18(23)15-13-17)19(21(24)25-4)16-10-8-7-9-11-16/h7-15,19-20H,1-6H3/t19-,20+/m1/s1
InChIKeyLUIQJTGWYFCHTI-UXHICEINSA-N
MW405.01 g/mol
LogP6.36
Rot. Bonds6

About methyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-chlorophenyl)-2-phenylpropanoate

methyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-chlorophenyl)-2-phenylpropanoate (PubChem CID 11596575) has the molecular formula C22H29ClO3Si and a molecular weight of 405.01 g/mol. Its IUPAC name is methyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-chlorophenyl)-2-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-chlorophenyl)-2-phenylpropanoate
PubChem CID11596575
Molecular FormulaC22H29ClO3Si
Molecular Weight405.01 g/mol
Exact Mass404.16
IUPAC Namemethyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-chlorophenyl)-2-phenylpropanoate
SMILESCOC(=O)[C@H](c1ccccc1)[C@@H](O[Si](C)(C)C(C)(C)C)c1ccc(Cl)cc1
InChIInChI=1S/C22H29ClO3Si/c1-22(2,3)27(5,6)26-20(17-12-14-18(23)15-13-17)19(21(24)25-4)16-10-8-7-9-11-16/h7-15,19-20H,1-6H3/t19-,20+/m1/s1
InChIKeyLUIQJTGWYFCHTI-UXHICEINSA-N
XLogP6.36
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.01
LogP ≤ 56.36
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-3-(4-chlorophenyl)-2-phenylpropanoate?
The IUPAC name of methyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-chlorophenyl)-2-phenylpropanoate (CID 11596575) is methyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-chlorophenyl)-2-phenylpropanoate.
What is the SMILES notation for methyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-chlorophenyl)-2-phenylpropanoate?
The canonical SMILES for methyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-chlorophenyl)-2-phenylpropanoate is COC(=O)[C@H](c1ccccc1)[C@@H](O[Si](C)(C)C(C)(C)C)c1ccc(Cl)cc1.
What is the InChIKey of methyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-chlorophenyl)-2-phenylpropanoate?
The InChIKey is LUIQJTGWYFCHTI-UXHICEINSA-N. The full InChI is InChI=1S/C22H29ClO3Si/c1-22(2,3)27(5,6)26-20(17-12-14-18(23)15-13-17)19(21(24)25-4)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-3-(4-chlorophenyl)-2-phenylpropanoate?
methyl (2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-(4-chlorophenyl)-2-phenylpropanoate has a molecular weight of 405.01 g/mol, XLogP of 6.36, 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-3-(4-chlorophenyl)-2-phenylpropanoate is sourced from PubChem (CID 11596575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).