trans-ethyl (1R,2S)-2-[diethoxyphosphoryl(difluoro)methyl]-1-methylcyclopropane-1-carboxylate

C12H21F2O5P — CID 101002671

IUPACtrans-ethyl (1R,2S)-2-[diethoxyphosphoryl(difluoro)methyl]-1-methylcyclopropane-1-carboxylate
SMILESCCOC(=O)[C@]1(C)C[C@@H]1C(F)(F)P(=O)(OCC)OCC
InChIInChI=1S/C12H21F2O5P/c1-5-17-10(15)11(4)8-9(11)12(13,14)20(16,18-6-2)19-7-3/h9H,5-8H2,1-4H3/t9-,11+/m0/s1
InChIKeyUULHCZBODZDKNN-GXSJLCMTSA-N
MW314.27 g/mol
LogP3.43
Rot. Bonds8

About trans-ethyl (1R,2S)-2-[diethoxyphosphoryl(difluoro)methyl]-1-methylcyclopropane-1-carboxylate

trans-ethyl (1R,2S)-2-[diethoxyphosphoryl(difluoro)methyl]-1-methylcyclopropane-1-carboxylate (PubChem CID 101002671) has the molecular formula C12H21F2O5P and a molecular weight of 314.27 g/mol. Its IUPAC name is trans-ethyl (1R,2S)-2-[diethoxyphosphoryl(difluoro)methyl]-1-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1R,2S)-2-[diethoxyphosphoryl(difluoro)methyl]-1-methylcyclopropane-1-carboxylate
PubChem CID101002671
Molecular FormulaC12H21F2O5P
Molecular Weight314.27 g/mol
Exact Mass314.11
IUPAC Nametrans-ethyl (1R,2S)-2-[diethoxyphosphoryl(difluoro)methyl]-1-methylcyclopropane-1-carboxylate
SMILESCCOC(=O)[C@]1(C)C[C@@H]1C(F)(F)P(=O)(OCC)OCC
InChIInChI=1S/C12H21F2O5P/c1-5-17-10(15)11(4)8-9(11)12(13,14)20(16,18-6-2)19-7-3/h9H,5-8H2,1-4H3/t9-,11+/m0/s1
InChIKeyUULHCZBODZDKNN-GXSJLCMTSA-N
XLogP3.43
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.27
LogP ≤ 53.43
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

trans-ethyl (1S,2S)-2-[diethoxyphosphoryl(difluoro)methyl]-2-methylcyclopropane-1-carboxylate
CID 10543244
ethyl 3-fluoro-1-methylcyclobutane-1-carboxylate
CID 89136662
diethyl 1,2,3-trimethylcyclopentane-1,3-dicarboxylate
CID 143831911
[(1R,2S)-2-[diethoxyphosphoryl(difluoro)methyl]cyclopropyl]methanol
CID 101002673
ethyl 1-propanoyl-2-(trifluoromethyl)cyclopropane-1-carboxylate
CID 134469495
diethyl 2-fluorocyclopropane-1,1-dicarboxylate
CID 134464391
trans-ethyl (1S,2R)-2-(2-ethoxy-2-oxoethyl)-1-methylcyclopentane-1-carboxylate
CID 14958532
(1S,4S)-4-[diethoxyphosphoryl(difluoro)methyl]cyclohex-2-en-1-ol
CID 23421653
ethyl 2-diethoxyphosphoryl-2-fluoro-3-oxopentanoate
CID 101023867
ethyl 4-amino-3-methyloxolane-3-carboxylate
CID 66250331
ethyl 2-ethoxy-1-methylcyclopentane-1-carboxylate
CID 141101066
diethyl 2-(2-diethoxyphosphoryl-2,2-difluoro-1-hydroxyethyl)propanedioate
CID 10667227

Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1R,2S)-2-[diethoxyphosphoryl(difluoro)methyl]-1-methylcyclopropane-1-carboxylate?
The IUPAC name of trans-ethyl (1R,2S)-2-[diethoxyphosphoryl(difluoro)methyl]-1-methylcyclopropane-1-carboxylate (CID 101002671) is trans-ethyl (1R,2S)-2-[diethoxyphosphoryl(difluoro)methyl]-1-methylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-ethyl (1R,2S)-2-[diethoxyphosphoryl(difluoro)methyl]-1-methylcyclopropane-1-carboxylate?
The canonical SMILES for trans-ethyl (1R,2S)-2-[diethoxyphosphoryl(difluoro)methyl]-1-methylcyclopropane-1-carboxylate is CCOC(=O)[C@]1(C)C[C@@H]1C(F)(F)P(=O)(OCC)OCC.
What is the InChIKey of trans-ethyl (1R,2S)-2-[diethoxyphosphoryl(difluoro)methyl]-1-methylcyclopropane-1-carboxylate?
The InChIKey is UULHCZBODZDKNN-GXSJLCMTSA-N. The full InChI is InChI=1S/C12H21F2O5P/c1-5-17-10(15)11(4)8-9(11)12(13,14)20(16,18-6-2)19-7-3/h9H,5-8H2,1-4H3/t9-,11+/m0/s1.
What are the key properties of trans-ethyl (1R,2S)-2-[diethoxyphosphoryl(difluoro)methyl]-1-methylcyclopropane-1-carboxylate?
trans-ethyl (1R,2S)-2-[diethoxyphosphoryl(difluoro)methyl]-1-methylcyclopropane-1-carboxylate has a molecular weight of 314.27 g/mol, XLogP of 3.43, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-ethyl (1R,2S)-2-[diethoxyphosphoryl(difluoro)methyl]-1-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 101002671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).