ethyl (2R)-2-dimethoxyphosphoryloxy-3,3,3-trifluoropropanoate

C7H12F3O6P — CID 7038863

IUPACethyl (2R)-2-dimethoxyphosphoryloxy-3,3,3-trifluoropropanoate
SMILESCCOC(=O)[C@@H](OP(=O)(OC)OC)C(F)(F)F
InChIInChI=1S/C7H12F3O6P/c1-4-15-6(11)5(7(8,9)10)16-17(12,13-2)14-3/h5H,4H2,1-3H3/t5-/m1/s1
InChIKeyLHHMIKHXDBIEQK-RXMQYKEDSA-N
MW280.13 g/mol
LogP1.90
Rot. Bonds6

About ethyl (2R)-2-dimethoxyphosphoryloxy-3,3,3-trifluoropropanoate

ethyl (2R)-2-dimethoxyphosphoryloxy-3,3,3-trifluoropropanoate (PubChem CID 7038863) has the molecular formula C7H12F3O6P and a molecular weight of 280.13 g/mol. Its IUPAC name is ethyl (2R)-2-dimethoxyphosphoryloxy-3,3,3-trifluoropropanoate.

Molecular Properties

Compound Nameethyl (2R)-2-dimethoxyphosphoryloxy-3,3,3-trifluoropropanoate
PubChem CID7038863
Molecular FormulaC7H12F3O6P
Molecular Weight280.13 g/mol
Exact Mass280.03
IUPAC Nameethyl (2R)-2-dimethoxyphosphoryloxy-3,3,3-trifluoropropanoate
SMILESCCOC(=O)[C@@H](OP(=O)(OC)OC)C(F)(F)F
InChIInChI=1S/C7H12F3O6P/c1-4-15-6(11)5(7(8,9)10)16-17(12,13-2)14-3/h5H,4H2,1-3H3/t5-/m1/s1
InChIKeyLHHMIKHXDBIEQK-RXMQYKEDSA-N
XLogP1.90
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.13
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-di(propan-2-yloxy)phosphoryloxy-3,3,3-trifluoropropanoate
CID 610019
ethyl (2R)-2-[ethoxy(methyl)phosphoryl]oxy-3,3,3-trifluoropropanoate
CID 11864422
ethyl 3,3,3-trifluoro-2-methoxypropanoate
CID 22913356
ethyl (2S)-3,3,3-trifluoro-2-[methyl(2-methylpropoxy)phosphoryl]oxypropanoate
CID 11864406
ethyl (2S)-2-[butoxy(methyl)phosphoryl]oxy-3,3,3-trifluoropropanoate
CID 11864759
methyl (2S)-2-di(propan-2-yloxy)phosphoryloxy-3,3,3-trifluoropropanoate
CID 7021217
ethyl N-(4-dimethoxyphosphoryloxy-5,5,5-trifluoropentan-2-yl)carbamate
CID 25108208
methyl 3,3,3-trifluoro-2-phosphonooxypropanoate
CID 86148946
diethyl 2-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]propanedioate
CID 129383390
ethyl (2R,3R)-3-amino-4,4,4-trifluoro-2-methoxybutanoate
CID 150708955
ethyl (3R)-3-amino-2,4,4,4-tetrafluorobutanoate
CID 171247408
ethyl (2R,3S)-4,4,4-trifluoro-3-hydroxy-2-methylbutanoate
CID 7154340

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-dimethoxyphosphoryloxy-3,3,3-trifluoropropanoate?
The IUPAC name of ethyl (2R)-2-dimethoxyphosphoryloxy-3,3,3-trifluoropropanoate (CID 7038863) is ethyl (2R)-2-dimethoxyphosphoryloxy-3,3,3-trifluoropropanoate.
What is the SMILES notation for ethyl (2R)-2-dimethoxyphosphoryloxy-3,3,3-trifluoropropanoate?
The canonical SMILES for ethyl (2R)-2-dimethoxyphosphoryloxy-3,3,3-trifluoropropanoate is CCOC(=O)[C@@H](OP(=O)(OC)OC)C(F)(F)F.
What is the InChIKey of ethyl (2R)-2-dimethoxyphosphoryloxy-3,3,3-trifluoropropanoate?
The InChIKey is LHHMIKHXDBIEQK-RXMQYKEDSA-N. The full InChI is InChI=1S/C7H12F3O6P/c1-4-15-6(11)5(7(8,9)10)16-17(12,13-2)14-3/h5H,4H2,1-3H3/t5-/m1/s1.
What are the key properties of ethyl (2R)-2-dimethoxyphosphoryloxy-3,3,3-trifluoropropanoate?
ethyl (2R)-2-dimethoxyphosphoryloxy-3,3,3-trifluoropropanoate has a molecular weight of 280.13 g/mol, XLogP of 1.90, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-dimethoxyphosphoryloxy-3,3,3-trifluoropropanoate is sourced from PubChem (CID 7038863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).