2-[(3-ethoxy-3-oxopropyl)-methylamino]-2-(4-fluoro-3-methylphenyl)acetic acid

C15H20FNO4 — CID 84749032

IUPAC2-[(3-ethoxy-3-oxopropyl)-methylamino]-2-(4-fluoro-3-methylphenyl)acetic acid
SMILESCCOC(=O)CCN(C)C(C(=O)O)c1ccc(F)c(C)c1
InChIInChI=1S/C15H20FNO4/c1-4-21-13(18)7-8-17(3)14(15(19)20)11-5-6-12(16)10(2)9-11/h5-6,9,14H,4,7-8H2,1-3H3,(H,19,20)
InChIKeyOVAKCNFFCXRRQS-UHFFFAOYSA-N
MW297.33 g/mol
LogP2.14
Rot. Bonds7

About 2-[(3-ethoxy-3-oxopropyl)-methylamino]-2-(4-fluoro-3-methylphenyl)acetic acid

2-[(3-ethoxy-3-oxopropyl)-methylamino]-2-(4-fluoro-3-methylphenyl)acetic acid (PubChem CID 84749032) has the molecular formula C15H20FNO4 and a molecular weight of 297.33 g/mol. Its IUPAC name is 2-[(3-ethoxy-3-oxopropyl)-methylamino]-2-(4-fluoro-3-methylphenyl)acetic acid.

Molecular Properties

Compound Name2-[(3-ethoxy-3-oxopropyl)-methylamino]-2-(4-fluoro-3-methylphenyl)acetic acid
PubChem CID84749032
Molecular FormulaC15H20FNO4
Molecular Weight297.33 g/mol
Exact Mass297.14
IUPAC Name2-[(3-ethoxy-3-oxopropyl)-methylamino]-2-(4-fluoro-3-methylphenyl)acetic acid
SMILESCCOC(=O)CCN(C)C(C(=O)O)c1ccc(F)c(C)c1
InChIInChI=1S/C15H20FNO4/c1-4-21-13(18)7-8-17(3)14(15(19)20)11-5-6-12(16)10(2)9-11/h5-6,9,14H,4,7-8H2,1-3H3,(H,19,20)
InChIKeyOVAKCNFFCXRRQS-UHFFFAOYSA-N
XLogP2.14
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[ethyl(2-hydroxyethyl)amino]-2-(4-fluoro-3-methylphenyl)acetic acid
CID 84749017
ethyl 2-fluoro-2-(4-fluoro-3-methylphenyl)acetate
CID 79366877
2-[[2-amino-1-(4-fluoro-3-methylphenyl)-2-sulfanylideneethyl]-methylamino]acetic acid
CID 84749651
ethyl 3-[[(4-chlorophenyl)-cyanomethyl]-methylamino]propanoate
CID 84748208
2-[benzyl-[2-(dimethylamino)ethyl]amino]-2-(4-fluoro-3-methylphenyl)acetic acid
CID 47000128
ethyl 3-[(3,4-difluorophenyl)methyl-methylamino]propanoate
CID 113221274
3-[1-(4-fluoro-3-methylphenyl)ethyl-methylamino]-2-methylpropanoic acid
CID 110838634
ethyl 2-(4-fluoro-3-methylphenyl)-2-(propylamino)acetate
CID 62121338
3-(diethylamino)-2-(4-fluoro-3-methylphenyl)propanoic acid
CID 112508985
ethyl 3-[(3-bromo-4-fluorophenyl)methyl-methylamino]propanoate
CID 62011631
ethyl 2-(3-chloro-4-fluorophenyl)-2-(dimethylamino)acetate
CID 116914266
ethyl (3S)-3-amino-2,2-difluoro-3-(4-fluoro-3-methylphenyl)propanoate
CID 171247768

Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethoxy-3-oxopropyl)-methylamino]-2-(4-fluoro-3-methylphenyl)acetic acid?
The IUPAC name of 2-[(3-ethoxy-3-oxopropyl)-methylamino]-2-(4-fluoro-3-methylphenyl)acetic acid (CID 84749032) is 2-[(3-ethoxy-3-oxopropyl)-methylamino]-2-(4-fluoro-3-methylphenyl)acetic acid.
What is the SMILES notation for 2-[(3-ethoxy-3-oxopropyl)-methylamino]-2-(4-fluoro-3-methylphenyl)acetic acid?
The canonical SMILES for 2-[(3-ethoxy-3-oxopropyl)-methylamino]-2-(4-fluoro-3-methylphenyl)acetic acid is CCOC(=O)CCN(C)C(C(=O)O)c1ccc(F)c(C)c1.
What is the InChIKey of 2-[(3-ethoxy-3-oxopropyl)-methylamino]-2-(4-fluoro-3-methylphenyl)acetic acid?
The InChIKey is OVAKCNFFCXRRQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO4/c1-4-21-13(18)7-8-17(3)14(15(19)20)11-5-6-12(16)10(2)9-11/h5-6,9,14H,4,7-8H2,1-3H3,(H,19,20).
What are the key properties of 2-[(3-ethoxy-3-oxopropyl)-methylamino]-2-(4-fluoro-3-methylphenyl)acetic acid?
2-[(3-ethoxy-3-oxopropyl)-methylamino]-2-(4-fluoro-3-methylphenyl)acetic acid has a molecular weight of 297.33 g/mol, XLogP of 2.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethoxy-3-oxopropyl)-methylamino]-2-(4-fluoro-3-methylphenyl)acetic acid is sourced from PubChem (CID 84749032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).