ethyl (2S)-3,3,3-trifluoro-2-[methyl(2-methylpropoxy)phosphoryl]oxypropanoate

C10H18F3O5P — CID 11864406

IUPACethyl (2S)-3,3,3-trifluoro-2-[methyl(2-methylpropoxy)phosphoryl]oxypropanoate
SMILESCCOC(=O)[C@H](O[P@](C)(=O)OCC(C)C)C(F)(F)F
InChIInChI=1S/C10H18F3O5P/c1-5-16-9(14)8(10(11,12)13)18-19(4,15)17-6-7(2)3/h7-8H,5-6H2,1-4H3/t8-,19+/m0/s1
InChIKeyBREMCRZJQVWKEK-WPCRTTGESA-N
MW306.22 g/mol
LogP2.99
Rot. Bonds7

About ethyl (2S)-3,3,3-trifluoro-2-[methyl(2-methylpropoxy)phosphoryl]oxypropanoate

ethyl (2S)-3,3,3-trifluoro-2-[methyl(2-methylpropoxy)phosphoryl]oxypropanoate (PubChem CID 11864406) has the molecular formula C10H18F3O5P and a molecular weight of 306.22 g/mol. Its IUPAC name is ethyl (2S)-3,3,3-trifluoro-2-[methyl(2-methylpropoxy)phosphoryl]oxypropanoate.

Molecular Properties

Compound Nameethyl (2S)-3,3,3-trifluoro-2-[methyl(2-methylpropoxy)phosphoryl]oxypropanoate
PubChem CID11864406
Molecular FormulaC10H18F3O5P
Molecular Weight306.22 g/mol
Exact Mass306.08
IUPAC Nameethyl (2S)-3,3,3-trifluoro-2-[methyl(2-methylpropoxy)phosphoryl]oxypropanoate
SMILESCCOC(=O)[C@H](O[P@](C)(=O)OCC(C)C)C(F)(F)F
InChIInChI=1S/C10H18F3O5P/c1-5-16-9(14)8(10(11,12)13)18-19(4,15)17-6-7(2)3/h7-8H,5-6H2,1-4H3/t8-,19+/m0/s1
InChIKeyBREMCRZJQVWKEK-WPCRTTGESA-N
XLogP2.99
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.22
LogP ≤ 52.99
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 (2R)-2-[ethoxy(methyl)phosphoryl]oxy-3,3,3-trifluoropropanoate
CID 11864422
ethyl (2S)-2-[butoxy(methyl)phosphoryl]oxy-3,3,3-trifluoropropanoate
CID 11864759
ethyl 2-di(propan-2-yloxy)phosphoryloxy-3,3,3-trifluoropropanoate
CID 610019
ethyl (2R)-2-dimethoxyphosphoryloxy-3,3,3-trifluoropropanoate
CID 7038863
ethyl 3,3,3-trifluoro-2-methoxypropanoate
CID 22913356
2-methyl-1-[methyl(propoxy)phosphoryl]oxypropane
CID 86168978
2-[ethoxy(methyl)phosphoryl]oxy-1,1,1,3,3,3-hexafluoropropane
CID 11862329
ethyl 3-dimethylphosphoryloxy-2-methylpropanoate
CID 89491834
ethyl 2,2-difluoro-3-(2-methylpropoxy)propanoate
CID 165462467
1-[2-methoxyethoxy(methyl)phosphoryl]oxy-2-methylpropane
CID 170850888
methyl 3,3,3-trifluoro-2-phosphonooxypropanoate
CID 86148946
ethyl (2R,3S)-4,4,4-trifluoro-3-hydroxy-2-methylbutanoate
CID 7154340

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3,3,3-trifluoro-2-[methyl(2-methylpropoxy)phosphoryl]oxypropanoate?
The IUPAC name of ethyl (2S)-3,3,3-trifluoro-2-[methyl(2-methylpropoxy)phosphoryl]oxypropanoate (CID 11864406) is ethyl (2S)-3,3,3-trifluoro-2-[methyl(2-methylpropoxy)phosphoryl]oxypropanoate.
What is the SMILES notation for ethyl (2S)-3,3,3-trifluoro-2-[methyl(2-methylpropoxy)phosphoryl]oxypropanoate?
The canonical SMILES for ethyl (2S)-3,3,3-trifluoro-2-[methyl(2-methylpropoxy)phosphoryl]oxypropanoate is CCOC(=O)[C@H](O[P@](C)(=O)OCC(C)C)C(F)(F)F.
What is the InChIKey of ethyl (2S)-3,3,3-trifluoro-2-[methyl(2-methylpropoxy)phosphoryl]oxypropanoate?
The InChIKey is BREMCRZJQVWKEK-WPCRTTGESA-N. The full InChI is InChI=1S/C10H18F3O5P/c1-5-16-9(14)8(10(11,12)13)18-19(4,15)17-6-7(2)3/h7-8H,5-6H2,1-4H3/t8-,19+/m0/s1.
What are the key properties of ethyl (2S)-3,3,3-trifluoro-2-[methyl(2-methylpropoxy)phosphoryl]oxypropanoate?
ethyl (2S)-3,3,3-trifluoro-2-[methyl(2-methylpropoxy)phosphoryl]oxypropanoate has a molecular weight of 306.22 g/mol, XLogP of 2.99, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-3,3,3-trifluoro-2-[methyl(2-methylpropoxy)phosphoryl]oxypropanoate is sourced from PubChem (CID 11864406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).