methyl (3S)-3-acetyloxy-2,2-difluoro-3-phenylpropanoate

C12H12F2O4 — CID 11207621

IUPACmethyl (3S)-3-acetyloxy-2,2-difluoro-3-phenylpropanoate
SMILESCOC(=O)C(F)(F)[C@@H](OC(C)=O)c1ccccc1
InChIInChI=1S/C12H12F2O4/c1-8(15)18-10(9-6-4-3-5-7-9)12(13,14)11(16)17-2/h3-7,10H,1-2H3/t10-/m0/s1
InChIKeyIWAPVYZTVYSCFN-JTQLQIEISA-N
MW258.22 g/mol
LogP2.10
Rot. Bonds4

About methyl (3S)-3-acetyloxy-2,2-difluoro-3-phenylpropanoate

methyl (3S)-3-acetyloxy-2,2-difluoro-3-phenylpropanoate (PubChem CID 11207621) has the molecular formula C12H12F2O4 and a molecular weight of 258.22 g/mol. Its IUPAC name is methyl (3S)-3-acetyloxy-2,2-difluoro-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (3S)-3-acetyloxy-2,2-difluoro-3-phenylpropanoate
PubChem CID11207621
Molecular FormulaC12H12F2O4
Molecular Weight258.22 g/mol
Exact Mass258.07
IUPAC Namemethyl (3S)-3-acetyloxy-2,2-difluoro-3-phenylpropanoate
SMILESCOC(=O)C(F)(F)[C@@H](OC(C)=O)c1ccccc1
InChIInChI=1S/C12H12F2O4/c1-8(15)18-10(9-6-4-3-5-7-9)12(13,14)11(16)17-2/h3-7,10H,1-2H3/t10-/m0/s1
InChIKeyIWAPVYZTVYSCFN-JTQLQIEISA-N
XLogP2.10
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.22
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 3-phenylglycidate
CID 8469
Ethyl 3-methyl-3-phenylglycidate
CID 6501
Benzyl butyrate
CID 7650
1-Phenylethyl propionate
CID 8432
Benzyl hexanoate
CID 23367
1-Phenylethyl Acetate
CID 62341
Benzyl acetoacetate
CID 142266
Isopropyl Benzoate
CID 13654
1-Phenylethyl 2-methylpropanoate
CID 569214
alpha-Methylbenzyl butyrate
CID 570574
Benzyl laurate
CID 8791
Benzyl pentanoate
CID 82584

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-acetyloxy-2,2-difluoro-3-phenylpropanoate?
The IUPAC name of methyl (3S)-3-acetyloxy-2,2-difluoro-3-phenylpropanoate (CID 11207621) is methyl (3S)-3-acetyloxy-2,2-difluoro-3-phenylpropanoate.
What is the SMILES notation for methyl (3S)-3-acetyloxy-2,2-difluoro-3-phenylpropanoate?
The canonical SMILES for methyl (3S)-3-acetyloxy-2,2-difluoro-3-phenylpropanoate is COC(=O)C(F)(F)[C@@H](OC(C)=O)c1ccccc1.
What is the InChIKey of methyl (3S)-3-acetyloxy-2,2-difluoro-3-phenylpropanoate?
The InChIKey is IWAPVYZTVYSCFN-JTQLQIEISA-N. The full InChI is InChI=1S/C12H12F2O4/c1-8(15)18-10(9-6-4-3-5-7-9)12(13,14)11(16)17-2/h3-7,10H,1-2H3/t10-/m0/s1.
What are the key properties of methyl (3S)-3-acetyloxy-2,2-difluoro-3-phenylpropanoate?
methyl (3S)-3-acetyloxy-2,2-difluoro-3-phenylpropanoate has a molecular weight of 258.22 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-acetyloxy-2,2-difluoro-3-phenylpropanoate is sourced from PubChem (CID 11207621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).