ethyl 2-bromo-2-(bromomethyl)-3-diethoxyphosphorylpropanoate

C10H19Br2O5P — CID 101222125

IUPACethyl 2-bromo-2-(bromomethyl)-3-diethoxyphosphorylpropanoate
SMILESCCOC(=O)C(Br)(CBr)CP(=O)(OCC)OCC
InChIInChI=1S/C10H19Br2O5P/c1-4-15-9(13)10(12,7-11)8-18(14,16-5-2)17-6-3/h4-8H2,1-3H3
InChIKeyYDVQXMZIBYUHHL-UHFFFAOYSA-N
MW410.04 g/mol
LogP3.34
Rot. Bonds9

About ethyl 2-bromo-2-(bromomethyl)-3-diethoxyphosphorylpropanoate

ethyl 2-bromo-2-(bromomethyl)-3-diethoxyphosphorylpropanoate (PubChem CID 101222125) has the molecular formula C10H19Br2O5P and a molecular weight of 410.04 g/mol. Its IUPAC name is ethyl 2-bromo-2-(bromomethyl)-3-diethoxyphosphorylpropanoate.

Molecular Properties

Compound Nameethyl 2-bromo-2-(bromomethyl)-3-diethoxyphosphorylpropanoate
PubChem CID101222125
Molecular FormulaC10H19Br2O5P
Molecular Weight410.04 g/mol
Exact Mass407.93
IUPAC Nameethyl 2-bromo-2-(bromomethyl)-3-diethoxyphosphorylpropanoate
SMILESCCOC(=O)C(Br)(CBr)CP(=O)(OCC)OCC
InChIInChI=1S/C10H19Br2O5P/c1-4-15-9(13)10(12,7-11)8-18(14,16-5-2)17-6-3/h4-8H2,1-3H3
InChIKeyYDVQXMZIBYUHHL-UHFFFAOYSA-N
XLogP3.34
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.04
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethane;ethyl 2-bromo-2-methylpropanoate
CID 142239978
ethyl 2-bromo-2-(bromomethyl)-3-(2-methylbutan-2-ylamino)propanoate
CID 102391986
ethyl 3-[2,2-dimethylpropyl-(3-ethoxy-2,2-dimethyl-3-oxopropoxy)phosphoryl]oxy-2,2-dimethylpropanoate
CID 177089337
2-amino-2-(diethoxyphosphorylmethyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 174603577
ethyl 2-diethoxyphosphorylacetate
CID 10911236
tetraethyl 1,3-dibromopropane-1,1,3,3-tetracarboxylate
CID 14932665
ethyl 2,2-dibromobutanoate
CID 11265786
ethyl (2R)-2-(bromomethyl)-2-hydroxybutanoate
CID 57342581
1,5-bis(diethoxyphosphoryl)pentan-3-one
CID 12030147
ethyl 2,2-dibromo-3-oxobutanoate
CID 11231534
ethyl 2-diethoxyphosphoryl-2-methyl-3-oxobutanoate
CID 164685818
2-(4-bromophenyl)-1-diethoxyphosphorylpropan-2-ol
CID 54753286

Frequently Asked Questions

What is the IUPAC name of ethyl 2-bromo-2-(bromomethyl)-3-diethoxyphosphorylpropanoate?
The IUPAC name of ethyl 2-bromo-2-(bromomethyl)-3-diethoxyphosphorylpropanoate (CID 101222125) is ethyl 2-bromo-2-(bromomethyl)-3-diethoxyphosphorylpropanoate.
What is the SMILES notation for ethyl 2-bromo-2-(bromomethyl)-3-diethoxyphosphorylpropanoate?
The canonical SMILES for ethyl 2-bromo-2-(bromomethyl)-3-diethoxyphosphorylpropanoate is CCOC(=O)C(Br)(CBr)CP(=O)(OCC)OCC.
What is the InChIKey of ethyl 2-bromo-2-(bromomethyl)-3-diethoxyphosphorylpropanoate?
The InChIKey is YDVQXMZIBYUHHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19Br2O5P/c1-4-15-9(13)10(12,7-11)8-18(14,16-5-2)17-6-3/h4-8H2,1-3H3.
What are the key properties of ethyl 2-bromo-2-(bromomethyl)-3-diethoxyphosphorylpropanoate?
ethyl 2-bromo-2-(bromomethyl)-3-diethoxyphosphorylpropanoate has a molecular weight of 410.04 g/mol, XLogP of 3.34, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-bromo-2-(bromomethyl)-3-diethoxyphosphorylpropanoate is sourced from PubChem (CID 101222125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).