tert-butyl 2-(2-chloroethoxy)-2-diethoxyphosphorylacetate

C12H24ClO6P — CID 86602493

IUPACtert-butyl 2-(2-chloroethoxy)-2-diethoxyphosphorylacetate
SMILESCCOP(=O)(OCC)C(OCCCl)C(=O)OC(C)(C)C
InChIInChI=1S/C12H24ClO6P/c1-6-17-20(15,18-7-2)11(16-9-8-13)10(14)19-12(3,4)5/h11H,6-9H2,1-5H3
InChIKeyHGTIXCJUEZRPBT-UHFFFAOYSA-N
MW330.75 g/mol
LogP3.18
Rot. Bonds9

About tert-butyl 2-(2-chloroethoxy)-2-diethoxyphosphorylacetate

tert-butyl 2-(2-chloroethoxy)-2-diethoxyphosphorylacetate (PubChem CID 86602493) has the molecular formula C12H24ClO6P and a molecular weight of 330.75 g/mol. Its IUPAC name is tert-butyl 2-(2-chloroethoxy)-2-diethoxyphosphorylacetate.

Molecular Properties

Compound Nametert-butyl 2-(2-chloroethoxy)-2-diethoxyphosphorylacetate
PubChem CID86602493
Molecular FormulaC12H24ClO6P
Molecular Weight330.75 g/mol
Exact Mass330.10
IUPAC Nametert-butyl 2-(2-chloroethoxy)-2-diethoxyphosphorylacetate
SMILESCCOP(=O)(OCC)C(OCCCl)C(=O)OC(C)(C)C
InChIInChI=1S/C12H24ClO6P/c1-6-17-20(15,18-7-2)11(16-9-8-13)10(14)19-12(3,4)5/h11H,6-9H2,1-5H3
InChIKeyHGTIXCJUEZRPBT-UHFFFAOYSA-N
XLogP3.18
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.75
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-amino-2-diethoxyphosphorylacetate
CID 10945397
butyl (2S)-2-butoxy-2-diethoxyphosphorylacetate
CID 90756481
tert-butyl 2-amino-2-dipropoxyphosphorylacetate
CID 54263371
tert-butyl 2-bromopropanoate;tert-butyl 2-diethoxyphosphorylpropanoate;diethoxy(methyl)phosphane
CID 159212974
tert-butyl (2R)-2-amino-4,4-bis(diethoxyphosphoryl)-2-methylbutanoate
CID 135014585
2-butoxy-2-diethoxyphosphorylacetate
CID 22557681
1-O-ethyl 4-O-(4-methylheptan-4-yl) 2-diethoxyphosphorylbutanedioate
CID 164929031
tert-butyl 2-diethoxyphosphoryl-4-(2-nonanoylhydrazinyl)-4-oxobutanoate
CID 156545678
tert-butyl 2-amino-2-ethoxyacetate
CID 151650048
tert-butyl N-(2-chloroethyl)-N-[2-chloroethyl(1-diethoxyphosphorylethyl)sulfamoyl]carbamate
CID 10929003
4-O-tert-butyl 1-O-ethyl 2-[ethoxy(methyl)phosphoryl]butanedioate
CID 158206263
1-chloro-2-[2-chloroethoxy(diethoxymethyl)phosphoryl]oxyethane
CID 131851562

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-chloroethoxy)-2-diethoxyphosphorylacetate?
The IUPAC name of tert-butyl 2-(2-chloroethoxy)-2-diethoxyphosphorylacetate (CID 86602493) is tert-butyl 2-(2-chloroethoxy)-2-diethoxyphosphorylacetate.
What is the SMILES notation for tert-butyl 2-(2-chloroethoxy)-2-diethoxyphosphorylacetate?
The canonical SMILES for tert-butyl 2-(2-chloroethoxy)-2-diethoxyphosphorylacetate is CCOP(=O)(OCC)C(OCCCl)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(2-chloroethoxy)-2-diethoxyphosphorylacetate?
The InChIKey is HGTIXCJUEZRPBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24ClO6P/c1-6-17-20(15,18-7-2)11(16-9-8-13)10(14)19-12(3,4)5/h11H,6-9H2,1-5H3.
What are the key properties of tert-butyl 2-(2-chloroethoxy)-2-diethoxyphosphorylacetate?
tert-butyl 2-(2-chloroethoxy)-2-diethoxyphosphorylacetate has a molecular weight of 330.75 g/mol, XLogP of 3.18, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-chloroethoxy)-2-diethoxyphosphorylacetate is sourced from PubChem (CID 86602493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).