methyl 3-[tert-butyl(diphenyl)silyl]oxy-4-[chloro(methyl)phosphoryl]butanoate

C22H30ClO4PSi — CID 14750058

IUPACmethyl 3-[tert-butyl(diphenyl)silyl]oxy-4-[chloro(methyl)phosphoryl]butanoate
SMILESCOC(=O)CC(CP(C)(=O)Cl)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C22H30ClO4PSi/c1-22(2,3)29(19-12-8-6-9-13-19,20-14-10-7-11-15-20)27-18(16-21(24)26-4)17-28(5,23)25/h6-15,18H,16-17H2,1-5H3
InChIKeyRAHQNRCGIRXSLW-UHFFFAOYSA-N
MW452.99 g/mol
LogP4.64
Rot. Bonds8

About methyl 3-[tert-butyl(diphenyl)silyl]oxy-4-[chloro(methyl)phosphoryl]butanoate

methyl 3-[tert-butyl(diphenyl)silyl]oxy-4-[chloro(methyl)phosphoryl]butanoate (PubChem CID 14750058) has the molecular formula C22H30ClO4PSi and a molecular weight of 452.99 g/mol. Its IUPAC name is methyl 3-[tert-butyl(diphenyl)silyl]oxy-4-[chloro(methyl)phosphoryl]butanoate.

Molecular Properties

Compound Namemethyl 3-[tert-butyl(diphenyl)silyl]oxy-4-[chloro(methyl)phosphoryl]butanoate
PubChem CID14750058
Molecular FormulaC22H30ClO4PSi
Molecular Weight452.99 g/mol
Exact Mass452.13
IUPAC Namemethyl 3-[tert-butyl(diphenyl)silyl]oxy-4-[chloro(methyl)phosphoryl]butanoate
SMILESCOC(=O)CC(CP(C)(=O)Cl)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C22H30ClO4PSi/c1-22(2,3)29(19-12-8-6-9-13-19,20-14-10-7-11-15-20)27-18(16-21(24)26-4)17-28(5,23)25/h6-15,18H,16-17H2,1-5H3
InChIKeyRAHQNRCGIRXSLW-UHFFFAOYSA-N
XLogP4.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.99
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[tert-butyl(diphenyl)silyl]oxybutanoate;sulfane
CID 161259126
methyl (3R)-3-[tert-butyl(diphenyl)silyl]oxy-4-oxobutanoate
CID 11303215
methyl 3-[tert-butyl(diphenyl)silyl]oxy-4-(2,3,4-trimethoxyphenoxy)butanoate
CID 71272796
methyl (3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-(4-methylphenyl)sulfonyloxybutanoate
CID 11049688
methyl (3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxybutanoate
CID 11749095
methyl 5-[tert-butyl(diphenyl)silyl]oxy-3-oxohept-6-enoate
CID 171567875
ethyl 3-[tert-butyl(diphenyl)silyl]oxy-4-cyanobutanoate
CID 11718177
prop-2-enyl (3S,5R)-3,5-bis[[tert-butyl(diphenyl)silyl]oxy]-6-oxohexanoate
CID 14669635
tert-butyl-pentan-3-yloxy-diphenylsilane
CID 58776136
methyl (3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-[2-[4-(4-fluorophenyl)-2-phenyl-6-propan-2-ylpyrimidin-5-yl]ethynyl-methoxyphosphoryl]butanoate
CID 86746696
(3S)-3-[tert-butyl(diphenyl)silyl]oxy-6-iodohexanoic acid
CID 134940913
2-[(2S)-2-[tert-butyl(diphenyl)silyl]oxypropylidene]propane-1,3-diol
CID 102368876

Frequently Asked Questions

What is the IUPAC name of methyl 3-[tert-butyl(diphenyl)silyl]oxy-4-[chloro(methyl)phosphoryl]butanoate?
The IUPAC name of methyl 3-[tert-butyl(diphenyl)silyl]oxy-4-[chloro(methyl)phosphoryl]butanoate (CID 14750058) is methyl 3-[tert-butyl(diphenyl)silyl]oxy-4-[chloro(methyl)phosphoryl]butanoate.
What is the SMILES notation for methyl 3-[tert-butyl(diphenyl)silyl]oxy-4-[chloro(methyl)phosphoryl]butanoate?
The canonical SMILES for methyl 3-[tert-butyl(diphenyl)silyl]oxy-4-[chloro(methyl)phosphoryl]butanoate is COC(=O)CC(CP(C)(=O)Cl)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of methyl 3-[tert-butyl(diphenyl)silyl]oxy-4-[chloro(methyl)phosphoryl]butanoate?
The InChIKey is RAHQNRCGIRXSLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClO4PSi/c1-22(2,3)29(19-12-8-6-9-13-19,20-14-10-7-11-15-20)27-18(16-21(24)26-4)17-28(5,23)25/h6-15,18H,16-17H2,1-5H3.
What are the key properties of methyl 3-[tert-butyl(diphenyl)silyl]oxy-4-[chloro(methyl)phosphoryl]butanoate?
methyl 3-[tert-butyl(diphenyl)silyl]oxy-4-[chloro(methyl)phosphoryl]butanoate has a molecular weight of 452.99 g/mol, XLogP of 4.64, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[tert-butyl(diphenyl)silyl]oxy-4-[chloro(methyl)phosphoryl]butanoate is sourced from PubChem (CID 14750058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).