ethyl (3R)-3-(4-acetyloxy-3-methoxyphenyl)-3-amino-2-fluoropropanoate

C14H18FNO5 — CID 171243336

IUPACethyl (3R)-3-(4-acetyloxy-3-methoxyphenyl)-3-amino-2-fluoropropanoate
SMILESCCOC(=O)C(F)[C@H](N)c1ccc(OC(C)=O)c(OC)c1
InChIInChI=1S/C14H18FNO5/c1-4-20-14(18)12(15)13(16)9-5-6-10(21-8(2)17)11(7-9)19-3/h5-7,12-13H,4,16H2,1-3H3/t12?,13-/m1/s1
InChIKeyIZMGZAKGKQKDMI-ZGTCLIOFSA-N
MW299.30 g/mol
LogP1.52
Rot. Bonds6

About ethyl (3R)-3-(4-acetyloxy-3-methoxyphenyl)-3-amino-2-fluoropropanoate

ethyl (3R)-3-(4-acetyloxy-3-methoxyphenyl)-3-amino-2-fluoropropanoate (PubChem CID 171243336) has the molecular formula C14H18FNO5 and a molecular weight of 299.30 g/mol. Its IUPAC name is ethyl (3R)-3-(4-acetyloxy-3-methoxyphenyl)-3-amino-2-fluoropropanoate.

Molecular Properties

Compound Nameethyl (3R)-3-(4-acetyloxy-3-methoxyphenyl)-3-amino-2-fluoropropanoate
PubChem CID171243336
Molecular FormulaC14H18FNO5
Molecular Weight299.30 g/mol
Exact Mass299.12
IUPAC Nameethyl (3R)-3-(4-acetyloxy-3-methoxyphenyl)-3-amino-2-fluoropropanoate
SMILESCCOC(=O)C(F)[C@H](N)c1ccc(OC(C)=O)c(OC)c1
InChIInChI=1S/C14H18FNO5/c1-4-20-14(18)12(15)13(16)9-5-6-10(21-8(2)17)11(7-9)19-3/h5-7,12-13H,4,16H2,1-3H3/t12?,13-/m1/s1
InChIKeyIZMGZAKGKQKDMI-ZGTCLIOFSA-N
XLogP1.52
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.30
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze ethyl (3R)-3-(4-acetyloxy-3-methoxyphenyl)-3-amino-2-fluoropropanoate 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

ethyl (3S)-3-amino-3-(3,4-dimethoxyphenyl)-2-fluoropropanoate;hydrochloride
CID 171246023
ethyl (3S)-3-amino-3-(3-ethoxy-4-methoxyphenyl)-2-fluoropropanoate
CID 171250049
ethyl (3S)-3-amino-2-fluoro-3-(3-hydroxy-4-methoxyphenyl)propanoate
CID 171246008
ethyl (3R)-3-amino-2-fluoro-3-(3-hydroxy-4-methoxyphenyl)propanoate
CID 171239296
ethyl (3S)-3-amino-3-(3-bromo-4-methoxyphenyl)-2-fluoropropanoate;hydrochloride
CID 171248322
[4-[(1S)-1-amino-3-fluoropropyl]-2-methoxyphenyl] acetate;hydrochloride
CID 171230487
[4-[(1S)-1,3-diaminopropyl]-2-methoxyphenyl] acetate;hydrochloride
CID 171230459
ethyl (3S)-3-amino-2-fluoro-3-(2-methoxy-5-propan-2-ylphenyl)propanoate;hydrochloride
CID 171251861
[4-[(1R)-1-amino-2,2-dimethylpropyl]-2-methoxyphenyl] acetate
CID 171250068
ethyl (3R)-3-amino-2-fluoro-3-(4-methoxyphenyl)propanoate;hydrochloride
CID 171239902
[4-[(1R)-1-amino-3-methylbut-3-enyl]-2-methoxyphenyl] acetate;hydrochloride
CID 171210902
[2-methoxy-4-(1,3,3-tribromopropyl)phenyl] acetate
CID 100971541

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-(4-acetyloxy-3-methoxyphenyl)-3-amino-2-fluoropropanoate?
The IUPAC name of ethyl (3R)-3-(4-acetyloxy-3-methoxyphenyl)-3-amino-2-fluoropropanoate (CID 171243336) is ethyl (3R)-3-(4-acetyloxy-3-methoxyphenyl)-3-amino-2-fluoropropanoate.
What is the SMILES notation for ethyl (3R)-3-(4-acetyloxy-3-methoxyphenyl)-3-amino-2-fluoropropanoate?
The canonical SMILES for ethyl (3R)-3-(4-acetyloxy-3-methoxyphenyl)-3-amino-2-fluoropropanoate is CCOC(=O)C(F)[C@H](N)c1ccc(OC(C)=O)c(OC)c1.
What is the InChIKey of ethyl (3R)-3-(4-acetyloxy-3-methoxyphenyl)-3-amino-2-fluoropropanoate?
The InChIKey is IZMGZAKGKQKDMI-ZGTCLIOFSA-N. The full InChI is InChI=1S/C14H18FNO5/c1-4-20-14(18)12(15)13(16)9-5-6-10(21-8(2)17)11(7-9)19-3/h5-7,12-13H,4,16H2,1-3H3/t12?,13-/m1/s1.
What are the key properties of ethyl (3R)-3-(4-acetyloxy-3-methoxyphenyl)-3-amino-2-fluoropropanoate?
ethyl (3R)-3-(4-acetyloxy-3-methoxyphenyl)-3-amino-2-fluoropropanoate has a molecular weight of 299.30 g/mol, XLogP of 1.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-(4-acetyloxy-3-methoxyphenyl)-3-amino-2-fluoropropanoate is sourced from PubChem (CID 171243336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).