ethyl (2S)-2-diethoxyphosphoryl-2-(3-methylphenyl)acetate

C15H23O5P — CID 125466808

IUPACethyl (2S)-2-diethoxyphosphoryl-2-(3-methylphenyl)acetate
SMILESCCOC(=O)[C@H](c1cccc(C)c1)P(=O)(OCC)OCC
InChIInChI=1S/C15H23O5P/c1-5-18-15(16)14(13-10-8-9-12(4)11-13)21(17,19-6-2)20-7-3/h8-11,14H,5-7H2,1-4H3/t14-/m0/s1
InChIKeyDMPUTAVQLVMEPN-AWEZNQCLSA-N
MW314.32 g/mol
LogP3.87
Rot. Bonds8

About ethyl (2S)-2-diethoxyphosphoryl-2-(3-methylphenyl)acetate

ethyl (2S)-2-diethoxyphosphoryl-2-(3-methylphenyl)acetate (PubChem CID 125466808) has the molecular formula C15H23O5P and a molecular weight of 314.32 g/mol. Its IUPAC name is ethyl (2S)-2-diethoxyphosphoryl-2-(3-methylphenyl)acetate.

Molecular Properties

Compound Nameethyl (2S)-2-diethoxyphosphoryl-2-(3-methylphenyl)acetate
PubChem CID125466808
Molecular FormulaC15H23O5P
Molecular Weight314.32 g/mol
Exact Mass314.13
IUPAC Nameethyl (2S)-2-diethoxyphosphoryl-2-(3-methylphenyl)acetate
SMILESCCOC(=O)[C@H](c1cccc(C)c1)P(=O)(OCC)OCC
InChIInChI=1S/C15H23O5P/c1-5-18-15(16)14(13-10-8-9-12(4)11-13)21(17,19-6-2)20-7-3/h8-11,14H,5-7H2,1-4H3/t14-/m0/s1
InChIKeyDMPUTAVQLVMEPN-AWEZNQCLSA-N
XLogP3.87
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 53.87
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

ethyl 2-diethoxyphosphoryl-2-(3-fluorophenyl)acetate
CID 19920663
(1R,2S)-1-diethoxyphosphoryl-2-(3-methylphenyl)ethane-1,2-diol
CID 23420875
1-[bromo(diethoxyphosphoryl)methyl]-3-methylbenzene
CID 100953017
methyl (2S)-2-(3-bromophenyl)-2-diethoxyphosphorylacetate
CID 99866381
ethyl (2S)-2-diethoxyphosphoryl-2-(4-methoxyphenyl)acetate
CID 125466938
ethyl (2S)-2-(3-methylphenyl)propanoate
CID 14891800
ethyl (2R)-2-amino-2-(3-methylphenyl)acetate
CID 93311210
ethyl 2-chloro-2-(3-methylphenyl)acetate
CID 22600133
methyl (2S)-2-diethoxyphosphoryl-2-[3-(trifluoromethyl)phenyl]acetate
CID 124633723
ethyl (3R)-2-fluoro-3-hydroxy-3-(3-methylphenyl)propanoate
CID 23236665
1-(3-methylphenyl)-1-propoxypropan-2-one
CID 83225723
ethyl 3-hydroxy-2,2-dimethyl-3-(3-methylphenyl)propanoate
CID 55071318

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-diethoxyphosphoryl-2-(3-methylphenyl)acetate?
The IUPAC name of ethyl (2S)-2-diethoxyphosphoryl-2-(3-methylphenyl)acetate (CID 125466808) is ethyl (2S)-2-diethoxyphosphoryl-2-(3-methylphenyl)acetate.
What is the SMILES notation for ethyl (2S)-2-diethoxyphosphoryl-2-(3-methylphenyl)acetate?
The canonical SMILES for ethyl (2S)-2-diethoxyphosphoryl-2-(3-methylphenyl)acetate is CCOC(=O)[C@H](c1cccc(C)c1)P(=O)(OCC)OCC.
What is the InChIKey of ethyl (2S)-2-diethoxyphosphoryl-2-(3-methylphenyl)acetate?
The InChIKey is DMPUTAVQLVMEPN-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H23O5P/c1-5-18-15(16)14(13-10-8-9-12(4)11-13)21(17,19-6-2)20-7-3/h8-11,14H,5-7H2,1-4H3/t14-/m0/s1.
What are the key properties of ethyl (2S)-2-diethoxyphosphoryl-2-(3-methylphenyl)acetate?
ethyl (2S)-2-diethoxyphosphoryl-2-(3-methylphenyl)acetate has a molecular weight of 314.32 g/mol, XLogP of 3.87, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-diethoxyphosphoryl-2-(3-methylphenyl)acetate is sourced from PubChem (CID 125466808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).