methyl 3-acetamido-3-(4-fluorophenyl)propanoate

C12H14FNO3 — CID 47364496

IUPACmethyl 3-acetamido-3-(4-fluorophenyl)propanoate
SMILESCOC(=O)CC(NC(C)=O)c1ccc(F)cc1
InChIInChI=1S/C12H14FNO3/c1-8(15)14-11(7-12(16)17-2)9-3-5-10(13)6-4-9/h3-6,11H,7H2,1-2H3,(H,14,15)
InChIKeyNJGPMIHLOFWBAL-UHFFFAOYSA-N
MW239.25 g/mol
LogP1.57
Rot. Bonds4

About methyl 3-acetamido-3-(4-fluorophenyl)propanoate

methyl 3-acetamido-3-(4-fluorophenyl)propanoate (PubChem CID 47364496) has the molecular formula C12H14FNO3 and a molecular weight of 239.25 g/mol. Its IUPAC name is methyl 3-acetamido-3-(4-fluorophenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-acetamido-3-(4-fluorophenyl)propanoate
PubChem CID47364496
Molecular FormulaC12H14FNO3
Molecular Weight239.25 g/mol
Exact Mass239.10
IUPAC Namemethyl 3-acetamido-3-(4-fluorophenyl)propanoate
SMILESCOC(=O)CC(NC(C)=O)c1ccc(F)cc1
InChIInChI=1S/C12H14FNO3/c1-8(15)14-11(7-12(16)17-2)9-3-5-10(13)6-4-9/h3-6,11H,7H2,1-2H3,(H,14,15)
InChIKeyNJGPMIHLOFWBAL-UHFFFAOYSA-N
XLogP1.57
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.25
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 3-acetamido-3-(4-fluorophenyl)propanoate 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

N-Acetyl-4-fluorophenylalanine
CID 2733295
3-Acetamido-3-phenylpropanoic acid
CID 3480882
N-Acetyl-2-fluoro-3-phenyl-DL-alanine
CID 99935
3-Phenyl-3-phenylacetylamino-propionic acid
CID 3102733
3-(2,2-Dimethyl-propionylamino)-3-phenyl-propionic acid
CID 3677278
N-Acetyl-DL-phenylglycine
CID 85935
Acetyl-L-phenylalanine ethyl ester
CID 94229
3-Amino-3-(4-fluorophenyl)propanoic acid
CID 579885
Methyl 3-amino-3-phenylpropionate
CID 2755328
2-Acetamido-3-(3-fluorophenyl)propanoic acid
CID 321141
2,N-Dibenzyl-malonamic acid ethyl ester
CID 2836855
3-Acetamido-3-(4-fluorophenyl)propanoic acid
CID 3121001

Frequently Asked Questions

What is the IUPAC name of methyl 3-acetamido-3-(4-fluorophenyl)propanoate?
The IUPAC name of methyl 3-acetamido-3-(4-fluorophenyl)propanoate (CID 47364496) is methyl 3-acetamido-3-(4-fluorophenyl)propanoate.
What is the SMILES notation for methyl 3-acetamido-3-(4-fluorophenyl)propanoate?
The canonical SMILES for methyl 3-acetamido-3-(4-fluorophenyl)propanoate is COC(=O)CC(NC(C)=O)c1ccc(F)cc1.
What is the InChIKey of methyl 3-acetamido-3-(4-fluorophenyl)propanoate?
The InChIKey is NJGPMIHLOFWBAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO3/c1-8(15)14-11(7-12(16)17-2)9-3-5-10(13)6-4-9/h3-6,11H,7H2,1-2H3,(H,14,15).
What are the key properties of methyl 3-acetamido-3-(4-fluorophenyl)propanoate?
methyl 3-acetamido-3-(4-fluorophenyl)propanoate has a molecular weight of 239.25 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-acetamido-3-(4-fluorophenyl)propanoate is sourced from PubChem (CID 47364496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).