1-acetyloxyethyl 2-(4-amino-3-fluorophenyl)propanoate

C13H16FNO4 — CID 141397112

IUPAC1-acetyloxyethyl 2-(4-amino-3-fluorophenyl)propanoate
SMILESCC(=O)OC(C)OC(=O)C(C)c1ccc(N)c(F)c1
InChIInChI=1S/C13H16FNO4/c1-7(10-4-5-12(15)11(14)6-10)13(17)19-9(3)18-8(2)16/h4-7,9H,15H2,1-3H3
InChIKeyLNVZUALVNIGFRH-UHFFFAOYSA-N
MW269.27 g/mol
LogP1.96
Rot. Bonds4

About 1-acetyloxyethyl 2-(4-amino-3-fluorophenyl)propanoate

1-acetyloxyethyl 2-(4-amino-3-fluorophenyl)propanoate (PubChem CID 141397112) has the molecular formula C13H16FNO4 and a molecular weight of 269.27 g/mol. Its IUPAC name is 1-acetyloxyethyl 2-(4-amino-3-fluorophenyl)propanoate.

Molecular Properties

Compound Name1-acetyloxyethyl 2-(4-amino-3-fluorophenyl)propanoate
PubChem CID141397112
Molecular FormulaC13H16FNO4
Molecular Weight269.27 g/mol
Exact Mass269.11
IUPAC Name1-acetyloxyethyl 2-(4-amino-3-fluorophenyl)propanoate
SMILESCC(=O)OC(C)OC(=O)C(C)c1ccc(N)c(F)c1
InChIInChI=1S/C13H16FNO4/c1-7(10-4-5-12(15)11(14)6-10)13(17)19-9(3)18-8(2)16/h4-7,9H,15H2,1-3H3
InChIKeyLNVZUALVNIGFRH-UHFFFAOYSA-N
XLogP1.96
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.27
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(4-amino-3-fluorophenyl)propanoate
CID 86609171
1-acetyloxyethyl 2-(2-fluoro-4-phenylphenyl)propanoate
CID 13377225
1-acetyloxyethyl 2-(3-prop-2-enylphenyl)propanoate
CID 58973689
2-(4-amino-3-fluorophenyl)butanoic acid
CID 67087857
methyl 2-[4-(4-acetyloxyphenyl)-3-fluorophenyl]propanoate
CID 18693708
methyl (2R)-2-(3-fluoro-4-methylsulfonylphenyl)propanoate
CID 124640418
1-(4-fluorophenyl)ethyl acetate
CID 11286838
[(1S)-1-(4-fluorophenyl)ethyl] acetate
CID 11194691
(2R,3S)-3-(4-amino-3-fluorophenyl)-2-(propanoylamino)butanoic acid
CID 155024990
1-(4-amino-3-fluorophenyl)-2-(propan-2-ylamino)ethanol
CID 13355733
2-amino-2-(4-amino-3-fluorophenyl)ethanol
CID 55283111
(2R)-2-(3-fluoro-4-methoxyphenyl)propanoic acid
CID 92983104

Frequently Asked Questions

What is the IUPAC name of 1-acetyloxyethyl 2-(4-amino-3-fluorophenyl)propanoate?
The IUPAC name of 1-acetyloxyethyl 2-(4-amino-3-fluorophenyl)propanoate (CID 141397112) is 1-acetyloxyethyl 2-(4-amino-3-fluorophenyl)propanoate.
What is the SMILES notation for 1-acetyloxyethyl 2-(4-amino-3-fluorophenyl)propanoate?
The canonical SMILES for 1-acetyloxyethyl 2-(4-amino-3-fluorophenyl)propanoate is CC(=O)OC(C)OC(=O)C(C)c1ccc(N)c(F)c1.
What is the InChIKey of 1-acetyloxyethyl 2-(4-amino-3-fluorophenyl)propanoate?
The InChIKey is LNVZUALVNIGFRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO4/c1-7(10-4-5-12(15)11(14)6-10)13(17)19-9(3)18-8(2)16/h4-7,9H,15H2,1-3H3.
What are the key properties of 1-acetyloxyethyl 2-(4-amino-3-fluorophenyl)propanoate?
1-acetyloxyethyl 2-(4-amino-3-fluorophenyl)propanoate has a molecular weight of 269.27 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyloxyethyl 2-(4-amino-3-fluorophenyl)propanoate is sourced from PubChem (CID 141397112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).