3-[3-fluoro-N-[(2-methoxycarbonylphenyl)methyl]anilino]propanoic acid

C18H18FNO4 — CID 43831189

IUPAC3-[3-fluoro-N-[(2-methoxycarbonylphenyl)methyl]anilino]propanoic acid
SMILESCOC(=O)c1ccccc1CN(CCC(=O)O)c1cccc(F)c1
InChIInChI=1S/C18H18FNO4/c1-24-18(23)16-8-3-2-5-13(16)12-20(10-9-17(21)22)15-7-4-6-14(19)11-15/h2-8,11H,9-10,12H2,1H3,(H,21,22)
InChIKeyJXLVPYLZOBSWAU-UHFFFAOYSA-N
MW331.34 g/mol
LogP3.09
Rot. Bonds7

About 3-[3-fluoro-N-[(2-methoxycarbonylphenyl)methyl]anilino]propanoic acid

3-[3-fluoro-N-[(2-methoxycarbonylphenyl)methyl]anilino]propanoic acid (PubChem CID 43831189) has the molecular formula C18H18FNO4 and a molecular weight of 331.34 g/mol. Its IUPAC name is 3-[3-fluoro-N-[(2-methoxycarbonylphenyl)methyl]anilino]propanoic acid.

Molecular Properties

Compound Name3-[3-fluoro-N-[(2-methoxycarbonylphenyl)methyl]anilino]propanoic acid
PubChem CID43831189
Molecular FormulaC18H18FNO4
Molecular Weight331.34 g/mol
Exact Mass331.12
IUPAC Name3-[3-fluoro-N-[(2-methoxycarbonylphenyl)methyl]anilino]propanoic acid
SMILESCOC(=O)c1ccccc1CN(CCC(=O)O)c1cccc(F)c1
InChIInChI=1S/C18H18FNO4/c1-24-18(23)16-8-3-2-5-13(16)12-20(10-9-17(21)22)15-7-4-6-14(19)11-15/h2-8,11H,9-10,12H2,1H3,(H,21,22)
InChIKeyJXLVPYLZOBSWAU-UHFFFAOYSA-N
XLogP3.09
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(3-fluoro-N-methylanilino)methyl]benzoate
CID 82969804
3-[3-chloro-N-[(2-methoxycarbonylphenyl)methyl]-4-methylanilino]propanoic acid
CID 43831223
3-[N-[(5-fluoro-2-methylphenyl)methyl]anilino]propanoic acid
CID 105372393
3-[N-[(3-fluorophenyl)methyl]-3-methoxyanilino]propanoic acid
CID 82320063
3-[3-fluoro-N-(2-methylpropyl)anilino]propanoic acid
CID 82319254
3-[3-fluoro-N-(3-methylbutyl)anilino]propanoic acid
CID 82319115
3-(3-fluoro-N-phenacylanilino)propanoic acid
CID 82319710
methyl 2-[(3-fluorophenyl)sulfonylmethyl]benzoate
CID 82957935
3-[3-chloro-N-[(3-fluorophenyl)methyl]anilino]propanoic acid
CID 95532653
3-[3-cyano-N-[(2-methylphenyl)methyl]anilino]propanoic acid
CID 82317487
3-[N-[(4-fluorophenyl)methyl]-3-methylanilino]propanoic acid
CID 82317416
3-[4-ethyl-N-[(2-methylphenyl)methyl]anilino]propanoic acid
CID 82317491

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-N-[(2-methoxycarbonylphenyl)methyl]anilino]propanoic acid?
The IUPAC name of 3-[3-fluoro-N-[(2-methoxycarbonylphenyl)methyl]anilino]propanoic acid (CID 43831189) is 3-[3-fluoro-N-[(2-methoxycarbonylphenyl)methyl]anilino]propanoic acid.
What is the SMILES notation for 3-[3-fluoro-N-[(2-methoxycarbonylphenyl)methyl]anilino]propanoic acid?
The canonical SMILES for 3-[3-fluoro-N-[(2-methoxycarbonylphenyl)methyl]anilino]propanoic acid is COC(=O)c1ccccc1CN(CCC(=O)O)c1cccc(F)c1.
What is the InChIKey of 3-[3-fluoro-N-[(2-methoxycarbonylphenyl)methyl]anilino]propanoic acid?
The InChIKey is JXLVPYLZOBSWAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO4/c1-24-18(23)16-8-3-2-5-13(16)12-20(10-9-17(21)22)15-7-4-6-14(19)11-15/h2-8,11H,9-10,12H2,1H3,(H,21,22).
What are the key properties of 3-[3-fluoro-N-[(2-methoxycarbonylphenyl)methyl]anilino]propanoic acid?
3-[3-fluoro-N-[(2-methoxycarbonylphenyl)methyl]anilino]propanoic acid has a molecular weight of 331.34 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-N-[(2-methoxycarbonylphenyl)methyl]anilino]propanoic acid is sourced from PubChem (CID 43831189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).