methyl 3-acetyloxy-2-fluoro-3-phenylpropanoate

C12H13FO4 — CID 12714842

IUPACmethyl 3-acetyloxy-2-fluoro-3-phenylpropanoate
SMILESCOC(=O)C(F)C(OC(C)=O)c1ccccc1
InChIInChI=1S/C12H13FO4/c1-8(14)17-11(10(13)12(15)16-2)9-6-4-3-5-7-9/h3-7,10-11H,1-2H3
InChIKeyBOTYBWFRJYZXGV-UHFFFAOYSA-N
MW240.23 g/mol
LogP1.80
Rot. Bonds4

About methyl 3-acetyloxy-2-fluoro-3-phenylpropanoate

methyl 3-acetyloxy-2-fluoro-3-phenylpropanoate (PubChem CID 12714842) has the molecular formula C12H13FO4 and a molecular weight of 240.23 g/mol. Its IUPAC name is methyl 3-acetyloxy-2-fluoro-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 3-acetyloxy-2-fluoro-3-phenylpropanoate
PubChem CID12714842
Molecular FormulaC12H13FO4
Molecular Weight240.23 g/mol
Exact Mass240.08
IUPAC Namemethyl 3-acetyloxy-2-fluoro-3-phenylpropanoate
SMILESCOC(=O)C(F)C(OC(C)=O)c1ccccc1
InChIInChI=1S/C12H13FO4/c1-8(14)17-11(10(13)12(15)16-2)9-6-4-3-5-7-9/h3-7,10-11H,1-2H3
InChIKeyBOTYBWFRJYZXGV-UHFFFAOYSA-N
XLogP1.80
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.23
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 3-acetyloxy-2-fluoro-3-phenylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Allyl phenylacetate
CID 15717
Ethyl 3-phenylglycidate
CID 8469
Ethyl 3-methyl-3-phenylglycidate
CID 6501
Benzyl phenylacetate
CID 60999
Isopropyl Phenylacetate
CID 62553
Benzyl butyrate
CID 7650
1-Phenylethyl propionate
CID 8432
Benzyl isobutyrate
CID 7646
Benzyl isovalerate
CID 7651
Benzyl hexanoate
CID 23367
Benzyl propionate
CID 31219
1-Phenylethyl Acetate
CID 62341

Frequently Asked Questions

What is the IUPAC name of methyl 3-acetyloxy-2-fluoro-3-phenylpropanoate?
The IUPAC name of methyl 3-acetyloxy-2-fluoro-3-phenylpropanoate (CID 12714842) is methyl 3-acetyloxy-2-fluoro-3-phenylpropanoate.
What is the SMILES notation for methyl 3-acetyloxy-2-fluoro-3-phenylpropanoate?
The canonical SMILES for methyl 3-acetyloxy-2-fluoro-3-phenylpropanoate is COC(=O)C(F)C(OC(C)=O)c1ccccc1.
What is the InChIKey of methyl 3-acetyloxy-2-fluoro-3-phenylpropanoate?
The InChIKey is BOTYBWFRJYZXGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FO4/c1-8(14)17-11(10(13)12(15)16-2)9-6-4-3-5-7-9/h3-7,10-11H,1-2H3.
What are the key properties of methyl 3-acetyloxy-2-fluoro-3-phenylpropanoate?
methyl 3-acetyloxy-2-fluoro-3-phenylpropanoate has a molecular weight of 240.23 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-acetyloxy-2-fluoro-3-phenylpropanoate is sourced from PubChem (CID 12714842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).