tert-butyl 2-dimethoxyphosphorylacetate

C8H17O5P — CID 4564495

IUPACtert-butyl 2-dimethoxyphosphorylacetate
SMILESCOP(=O)(CC(=O)OC(C)(C)C)OC
InChIInChI=1S/C8H17O5P/c1-8(2,3)13-7(9)6-14(10,11-4)12-5/h6H2,1-5H3
InChIKeySAZYDWOWLRDDRQ-UHFFFAOYSA-N
MW224.19 g/mol
LogP1.81
Rot. Bonds4

About tert-butyl 2-dimethoxyphosphorylacetate

tert-butyl 2-dimethoxyphosphorylacetate (PubChem CID 4564495) has the molecular formula C8H17O5P and a molecular weight of 224.19 g/mol. Its IUPAC name is tert-butyl 2-dimethoxyphosphorylacetate.

Molecular Properties

Compound Nametert-butyl 2-dimethoxyphosphorylacetate
PubChem CID4564495
Molecular FormulaC8H17O5P
Molecular Weight224.19 g/mol
Exact Mass224.08
IUPAC Nametert-butyl 2-dimethoxyphosphorylacetate
SMILESCOP(=O)(CC(=O)OC(C)(C)C)OC
InChIInChI=1S/C8H17O5P/c1-8(2,3)13-7(9)6-14(10,11-4)12-5/h6H2,1-5H3
InChIKeySAZYDWOWLRDDRQ-UHFFFAOYSA-N
XLogP1.81
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.19
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

butane;[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phosphonic acid
CID 87066053
tert-butyl 3,3-dimethylbutanoate;methane
CID 161060184
[(1S,2R)-2-tert-butylcyclohexyl] 2-dimethoxyphosphorylacetate
CID 139249507
tert-butyl 2-bis(2,6-dimethoxybenzoyl)phosphorylacetate
CID 59218818
ditert-butyl pentanedioate
CID 3016405
tert-butyl propanoate;hydrobromide
CID 172778720
tert-butyl 3-(methoxyamino)propanoate
CID 10751000
tert-butyl 2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate
CID 155606966
tert-butyl 2-[hydroxy(dimethyl)silyl]acetate
CID 173499915
tert-butyl (Z)-2-(dimethoxyphosphorylmethyl)-3-(4-methoxyphenyl)prop-2-enoate
CID 102381107
methyl (2R)-3-dimethoxyphosphoryl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10267444
tert-butyl N-[3-(2-dimethoxyphosphorylethylamino)propyl]carbamate
CID 11120456

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-dimethoxyphosphorylacetate?
The IUPAC name of tert-butyl 2-dimethoxyphosphorylacetate (CID 4564495) is tert-butyl 2-dimethoxyphosphorylacetate.
What is the SMILES notation for tert-butyl 2-dimethoxyphosphorylacetate?
The canonical SMILES for tert-butyl 2-dimethoxyphosphorylacetate is COP(=O)(CC(=O)OC(C)(C)C)OC.
What is the InChIKey of tert-butyl 2-dimethoxyphosphorylacetate?
The InChIKey is SAZYDWOWLRDDRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17O5P/c1-8(2,3)13-7(9)6-14(10,11-4)12-5/h6H2,1-5H3.
What are the key properties of tert-butyl 2-dimethoxyphosphorylacetate?
tert-butyl 2-dimethoxyphosphorylacetate has a molecular weight of 224.19 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-dimethoxyphosphorylacetate is sourced from PubChem (CID 4564495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).