tert-butyl 2-diphenylphosphanyloxy-2-methylpropanoate

C20H25O3P — CID 102349564

IUPACtert-butyl 2-diphenylphosphanyloxy-2-methylpropanoate
SMILESCC(C)(C)OC(=O)C(C)(C)OP(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H25O3P/c1-19(2,3)22-18(21)20(4,5)23-24(16-12-8-6-9-13-16)17-14-10-7-11-15-17/h6-15H,1-5H3
InChIKeyYVPWQFPUUCNJST-UHFFFAOYSA-N
MW344.39 g/mol
LogP4.17
Rot. Bonds5

About tert-butyl 2-diphenylphosphanyloxy-2-methylpropanoate

tert-butyl 2-diphenylphosphanyloxy-2-methylpropanoate (PubChem CID 102349564) has the molecular formula C20H25O3P and a molecular weight of 344.39 g/mol. Its IUPAC name is tert-butyl 2-diphenylphosphanyloxy-2-methylpropanoate.

Molecular Properties

Compound Nametert-butyl 2-diphenylphosphanyloxy-2-methylpropanoate
PubChem CID102349564
Molecular FormulaC20H25O3P
Molecular Weight344.39 g/mol
Exact Mass344.15
IUPAC Nametert-butyl 2-diphenylphosphanyloxy-2-methylpropanoate
SMILESCC(C)(C)OC(=O)C(C)(C)OP(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H25O3P/c1-19(2,3)22-18(21)20(4,5)23-24(16-12-8-6-9-13-16)17-14-10-7-11-15-17/h6-15H,1-5H3
InChIKeyYVPWQFPUUCNJST-UHFFFAOYSA-N
XLogP4.17
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-diphenylphosphanyloxy-2-methylpropanoate?
The IUPAC name of tert-butyl 2-diphenylphosphanyloxy-2-methylpropanoate (CID 102349564) is tert-butyl 2-diphenylphosphanyloxy-2-methylpropanoate.
What is the SMILES notation for tert-butyl 2-diphenylphosphanyloxy-2-methylpropanoate?
The canonical SMILES for tert-butyl 2-diphenylphosphanyloxy-2-methylpropanoate is CC(C)(C)OC(=O)C(C)(C)OP(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl 2-diphenylphosphanyloxy-2-methylpropanoate?
The InChIKey is YVPWQFPUUCNJST-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25O3P/c1-19(2,3)22-18(21)20(4,5)23-24(16-12-8-6-9-13-16)17-14-10-7-11-15-17/h6-15H,1-5H3.
What are the key properties of tert-butyl 2-diphenylphosphanyloxy-2-methylpropanoate?
tert-butyl 2-diphenylphosphanyloxy-2-methylpropanoate has a molecular weight of 344.39 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-diphenylphosphanyloxy-2-methylpropanoate is sourced from PubChem (CID 102349564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).