ethyl (2S,3S,4R)-2-methyl-6-oxo-4-(trifluoromethyl)oxane-3-carboxylate

C10H13F3O4 — CID 10467472

IUPACethyl (2S,3S,4R)-2-methyl-6-oxo-4-(trifluoromethyl)oxane-3-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H](C)OC(=O)C[C@H]1C(F)(F)F
InChIInChI=1S/C10H13F3O4/c1-3-16-9(15)8-5(2)17-7(14)4-6(8)10(11,12)13/h5-6,8H,3-4H2,1-2H3/t5-,6+,8+/m0/s1
InChIKeyNWZSAEYSMWIXST-SHYZEUOFSA-N
MW254.20 g/mol
LogP1.68
Rot. Bonds2

About ethyl (2S,3S,4R)-2-methyl-6-oxo-4-(trifluoromethyl)oxane-3-carboxylate

ethyl (2S,3S,4R)-2-methyl-6-oxo-4-(trifluoromethyl)oxane-3-carboxylate (PubChem CID 10467472) has the molecular formula C10H13F3O4 and a molecular weight of 254.20 g/mol. Its IUPAC name is ethyl (2S,3S,4R)-2-methyl-6-oxo-4-(trifluoromethyl)oxane-3-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3S,4R)-2-methyl-6-oxo-4-(trifluoromethyl)oxane-3-carboxylate
PubChem CID10467472
Molecular FormulaC10H13F3O4
Molecular Weight254.20 g/mol
Exact Mass254.08
IUPAC Nameethyl (2S,3S,4R)-2-methyl-6-oxo-4-(trifluoromethyl)oxane-3-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H](C)OC(=O)C[C@H]1C(F)(F)F
InChIInChI=1S/C10H13F3O4/c1-3-16-9(15)8-5(2)17-7(14)4-6(8)10(11,12)13/h5-6,8H,3-4H2,1-2H3/t5-,6+,8+/m0/s1
InChIKeyNWZSAEYSMWIXST-SHYZEUOFSA-N
XLogP1.68
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.20
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 3,3,3-trifluoro-2-(4-methoxyoxan-4-yl)propanoate
CID 22913173
Bis(2,2,2-trifluoroethyl) 2-methyl-3-(3-methyl-1,4-dioxan-2-yl)butanedioate
CID 59741555
Ethyl 6-(trifluoromethyl)oxane-3-carboxylate
CID 117688941
3,6-Dimethyl-4-(trifluoromethyl)oxan-2-one
CID 141846700
Ethane;6-(trifluoromethyl)oxane-3-carboxylic acid
CID 156872212
Methyl 2-[2-(trifluoromethyl)oxan-4-yl]acetate
CID 164905676
3-Cyclopropyl-2,2-difluoro-3-(5-methoxy-5-oxopentanoyl)oxypropanoate
CID 172480805
diethyl (2S,3R)-2-[(1S)-1-hydroxyethyl]-3-(trifluoromethyl)pentanedioate
CID 10334939
Ethyl 2,2-difluoro-2-(4-hydroxy-2-methyloxan-4-yl)acetate
CID 64137248
2,2-Difluoro-2-(4-hydroxy-2-methyloxan-4-yl)acetic acid
CID 64139306
2,2-Difluoro-2-(4-hydroxy-2,6-dimethyloxan-4-yl)acetic acid
CID 81853375
[(2S,4S,5S)-2-(2-methoxy-2-oxoethyl)-5-methyloxan-4-yl] 2,2,2-trifluoroacetate
CID 101136324

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S,4R)-2-methyl-6-oxo-4-(trifluoromethyl)oxane-3-carboxylate?
The IUPAC name of ethyl (2S,3S,4R)-2-methyl-6-oxo-4-(trifluoromethyl)oxane-3-carboxylate (CID 10467472) is ethyl (2S,3S,4R)-2-methyl-6-oxo-4-(trifluoromethyl)oxane-3-carboxylate.
What is the SMILES notation for ethyl (2S,3S,4R)-2-methyl-6-oxo-4-(trifluoromethyl)oxane-3-carboxylate?
The canonical SMILES for ethyl (2S,3S,4R)-2-methyl-6-oxo-4-(trifluoromethyl)oxane-3-carboxylate is CCOC(=O)[C@@H]1[C@H](C)OC(=O)C[C@H]1C(F)(F)F.
What is the InChIKey of ethyl (2S,3S,4R)-2-methyl-6-oxo-4-(trifluoromethyl)oxane-3-carboxylate?
The InChIKey is NWZSAEYSMWIXST-SHYZEUOFSA-N. The full InChI is InChI=1S/C10H13F3O4/c1-3-16-9(15)8-5(2)17-7(14)4-6(8)10(11,12)13/h5-6,8H,3-4H2,1-2H3/t5-,6+,8+/m0/s1.
What are the key properties of ethyl (2S,3S,4R)-2-methyl-6-oxo-4-(trifluoromethyl)oxane-3-carboxylate?
ethyl (2S,3S,4R)-2-methyl-6-oxo-4-(trifluoromethyl)oxane-3-carboxylate has a molecular weight of 254.20 g/mol, XLogP of 1.68, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S,4R)-2-methyl-6-oxo-4-(trifluoromethyl)oxane-3-carboxylate is sourced from PubChem (CID 10467472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).