(1-ethoxy-1-oxopropan-2-yl) (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C15H17F3O5 — CID 137295715

IUPAC(1-ethoxy-1-oxopropan-2-yl) (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCCOC(=O)C(C)OC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C15H17F3O5/c1-4-22-12(19)10(2)23-13(20)14(21-3,15(16,17)18)11-8-6-5-7-9-11/h5-10H,4H2,1-3H3/t10?,14-/m0/s1
InChIKeyUMBLFJXXTAGHNM-SBNLOKMTSA-N
MW334.29 g/mol
LogP2.59
Rot. Bonds6

About (1-ethoxy-1-oxopropan-2-yl) (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

(1-ethoxy-1-oxopropan-2-yl) (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 137295715) has the molecular formula C15H17F3O5 and a molecular weight of 334.29 g/mol. Its IUPAC name is (1-ethoxy-1-oxopropan-2-yl) (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Name(1-ethoxy-1-oxopropan-2-yl) (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID137295715
Molecular FormulaC15H17F3O5
Molecular Weight334.29 g/mol
Exact Mass334.10
IUPAC Name(1-ethoxy-1-oxopropan-2-yl) (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCCOC(=O)C(C)OC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C15H17F3O5/c1-4-22-12(19)10(2)23-13(20)14(21-3,15(16,17)18)11-8-6-5-7-9-11/h5-10H,4H2,1-3H3/t10?,14-/m0/s1
InChIKeyUMBLFJXXTAGHNM-SBNLOKMTSA-N
XLogP2.59
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.29
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 3-phenylglycidate
CID 8469
Ethyl 3-methyl-3-phenylglycidate
CID 6501
Methoxyphenylacetic acid
CID 107202
Ethyl 3-methyl-3-(p-tolyl)glycidate
CID 5362581
METHYL beta-PHENYLGLYCIDATE
CID 86834
Ethoxydiphenylacetic acid
CID 24119
(+)-O-Acetyl-L-mandelic Acid
CID 6923379
O-Acetylmandelic acid
CID 225215
Mosher's acid
CID 86531
methyl (2S,3S)-3-phenyloxirane-2-carboxylate
CID 146578
Diphenylmethoxyacetic acid
CID 30620
Methyl 3-methyl-3-phenyloxirane-2-carboxylate
CID 228011

Frequently Asked Questions

What is the IUPAC name of (1-ethoxy-1-oxopropan-2-yl) (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The IUPAC name of (1-ethoxy-1-oxopropan-2-yl) (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 137295715) is (1-ethoxy-1-oxopropan-2-yl) (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.
What is the SMILES notation for (1-ethoxy-1-oxopropan-2-yl) (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The canonical SMILES for (1-ethoxy-1-oxopropan-2-yl) (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is CCOC(=O)C(C)OC(=O)[C@@](OC)(c1ccccc1)C(F)(F)F.
What is the InChIKey of (1-ethoxy-1-oxopropan-2-yl) (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The InChIKey is UMBLFJXXTAGHNM-SBNLOKMTSA-N. The full InChI is InChI=1S/C15H17F3O5/c1-4-22-12(19)10(2)23-13(20)14(21-3,15(16,17)18)11-8-6-5-7-9-11/h5-10H,4H2,1-3H3/t10?,14-/m0/s1.
What are the key properties of (1-ethoxy-1-oxopropan-2-yl) (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
(1-ethoxy-1-oxopropan-2-yl) (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 334.29 g/mol, XLogP of 2.59, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethoxy-1-oxopropan-2-yl) (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 137295715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).