methyl 2-dimethoxyphosphoryl-3-fluoro-5-oxo-2-phenylpentanoate

C14H18FO6P — CID 174421220

IUPACmethyl 2-dimethoxyphosphoryl-3-fluoro-5-oxo-2-phenylpentanoate
SMILESCOC(=O)C(c1ccccc1)(C(F)CC=O)P(=O)(OC)OC
InChIInChI=1S/C14H18FO6P/c1-19-13(17)14(12(15)9-10-16,22(18,20-2)21-3)11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-3H3
InChIKeyOCIVXAGYLHYSLM-UHFFFAOYSA-N
MW332.26 g/mol
LogP2.47
Rot. Bonds8

About methyl 2-dimethoxyphosphoryl-3-fluoro-5-oxo-2-phenylpentanoate

methyl 2-dimethoxyphosphoryl-3-fluoro-5-oxo-2-phenylpentanoate (PubChem CID 174421220) has the molecular formula C14H18FO6P and a molecular weight of 332.26 g/mol. Its IUPAC name is methyl 2-dimethoxyphosphoryl-3-fluoro-5-oxo-2-phenylpentanoate.

Molecular Properties

Compound Namemethyl 2-dimethoxyphosphoryl-3-fluoro-5-oxo-2-phenylpentanoate
PubChem CID174421220
Molecular FormulaC14H18FO6P
Molecular Weight332.26 g/mol
Exact Mass332.08
IUPAC Namemethyl 2-dimethoxyphosphoryl-3-fluoro-5-oxo-2-phenylpentanoate
SMILESCOC(=O)C(c1ccccc1)(C(F)CC=O)P(=O)(OC)OC
InChIInChI=1S/C14H18FO6P/c1-19-13(17)14(12(15)9-10-16,22(18,20-2)21-3)11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-3H3
InChIKeyOCIVXAGYLHYSLM-UHFFFAOYSA-N
XLogP2.47
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.26
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-dimethoxyphosphoryl-2,2,2-trifluoro-1-phenylethanol
CID 102046247
2-aminoacetaldehyde;methyl 2-amino-2,2-diphenylacetate
CID 142147252
dimethyl 2-phenyl-2-propan-2-ylpropanedioate
CID 142728088
methyl 2-fluoro-2,2-diphenylacetate
CID 13222568
methyl 2-benzoyl-2-dimethoxyphosphoryl-3-oxo-3-phenylpropanoate
CID 12938764
dimethyl 2-methyl-2-(1-oxo-5-phenylpentan-3-yl)propanedioate
CID 15889730
(1S)-1-dimethoxyphosphoryl-1-phenylpropan-1-ol
CID 125471750
methyl 2,2-dibromo-2-phenylacetate
CID 59974916
methyl 2-benzamido-2-dimethoxyphosphoryl-2-(4-fluorophenyl)acetate
CID 5153617
methyl 2-methylsulfinyl-2,2-diphenylacetate
CID 68803988
2-chloro-1-dimethoxyphosphoryl-1-phenylethanol
CID 12886121
methyl (2S)-3-bromo-2-hydroxy-2-phenylpropanoate
CID 99866628

Frequently Asked Questions

What is the IUPAC name of methyl 2-dimethoxyphosphoryl-3-fluoro-5-oxo-2-phenylpentanoate?
The IUPAC name of methyl 2-dimethoxyphosphoryl-3-fluoro-5-oxo-2-phenylpentanoate (CID 174421220) is methyl 2-dimethoxyphosphoryl-3-fluoro-5-oxo-2-phenylpentanoate.
What is the SMILES notation for methyl 2-dimethoxyphosphoryl-3-fluoro-5-oxo-2-phenylpentanoate?
The canonical SMILES for methyl 2-dimethoxyphosphoryl-3-fluoro-5-oxo-2-phenylpentanoate is COC(=O)C(c1ccccc1)(C(F)CC=O)P(=O)(OC)OC.
What is the InChIKey of methyl 2-dimethoxyphosphoryl-3-fluoro-5-oxo-2-phenylpentanoate?
The InChIKey is OCIVXAGYLHYSLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FO6P/c1-19-13(17)14(12(15)9-10-16,22(18,20-2)21-3)11-7-5-4-6-8-11/h4-8,10,12H,9H2,1-3H3.
What are the key properties of methyl 2-dimethoxyphosphoryl-3-fluoro-5-oxo-2-phenylpentanoate?
methyl 2-dimethoxyphosphoryl-3-fluoro-5-oxo-2-phenylpentanoate has a molecular weight of 332.26 g/mol, XLogP of 2.47, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-dimethoxyphosphoryl-3-fluoro-5-oxo-2-phenylpentanoate is sourced from PubChem (CID 174421220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).