tert-butyl 2-diethoxyphosphorylacetate

C10H21O5P — CID 2773685

IUPACtert-butyl 2-diethoxyphosphorylacetate
SMILESCCOP(=O)(CC(=O)OC(C)(C)C)OCC
InChIInChI=1S/C10H21O5P/c1-6-13-16(12,14-7-2)8-9(11)15-10(3,4)5/h6-8H2,1-5H3
InChIKeyNFEGNISFSSLEGU-UHFFFAOYSA-N
MW252.25 g/mol
LogP2.59
Rot. Bonds6

About tert-butyl 2-diethoxyphosphorylacetate

tert-butyl 2-diethoxyphosphorylacetate (PubChem CID 2773685) has the molecular formula C10H21O5P and a molecular weight of 252.25 g/mol. Its IUPAC name is tert-butyl 2-diethoxyphosphorylacetate.

Molecular Properties

Compound Nametert-butyl 2-diethoxyphosphorylacetate
PubChem CID2773685
Molecular FormulaC10H21O5P
Molecular Weight252.25 g/mol
Exact Mass252.11
IUPAC Nametert-butyl 2-diethoxyphosphorylacetate
SMILESCCOP(=O)(CC(=O)OC(C)(C)C)OCC
InChIInChI=1S/C10H21O5P/c1-6-13-16(12,14-7-2)8-9(11)15-10(3,4)5/h6-8H2,1-5H3
InChIKeyNFEGNISFSSLEGU-UHFFFAOYSA-N
XLogP2.59
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.25
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 2-diethoxyphosphorylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-diethoxyphosphorylacetate?
The IUPAC name of tert-butyl 2-diethoxyphosphorylacetate (CID 2773685) is tert-butyl 2-diethoxyphosphorylacetate.
What is the SMILES notation for tert-butyl 2-diethoxyphosphorylacetate?
The canonical SMILES for tert-butyl 2-diethoxyphosphorylacetate is CCOP(=O)(CC(=O)OC(C)(C)C)OCC.
What is the InChIKey of tert-butyl 2-diethoxyphosphorylacetate?
The InChIKey is NFEGNISFSSLEGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21O5P/c1-6-13-16(12,14-7-2)8-9(11)15-10(3,4)5/h6-8H2,1-5H3.
What are the key properties of tert-butyl 2-diethoxyphosphorylacetate?
tert-butyl 2-diethoxyphosphorylacetate has a molecular weight of 252.25 g/mol, XLogP of 2.59, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-diethoxyphosphorylacetate is sourced from PubChem (CID 2773685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).