3-[2-(3-fluorophenyl)ethyl-methylamino]-2-methyl-3-oxopropanoic acid

C13H16FNO3 — CID 115164388

IUPAC3-[2-(3-fluorophenyl)ethyl-methylamino]-2-methyl-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)N(C)CCc1cccc(F)c1
InChIInChI=1S/C13H16FNO3/c1-9(13(17)18)12(16)15(2)7-6-10-4-3-5-11(14)8-10/h3-5,8-9H,6-7H2,1-2H3,(H,17,18)
InChIKeyAUXTZHZHPXWIOT-UHFFFAOYSA-N
MW253.27 g/mol
LogP1.55
Rot. Bonds5

About 3-[2-(3-fluorophenyl)ethyl-methylamino]-2-methyl-3-oxopropanoic acid

3-[2-(3-fluorophenyl)ethyl-methylamino]-2-methyl-3-oxopropanoic acid (PubChem CID 115164388) has the molecular formula C13H16FNO3 and a molecular weight of 253.27 g/mol. Its IUPAC name is 3-[2-(3-fluorophenyl)ethyl-methylamino]-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[2-(3-fluorophenyl)ethyl-methylamino]-2-methyl-3-oxopropanoic acid
PubChem CID115164388
Molecular FormulaC13H16FNO3
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Name3-[2-(3-fluorophenyl)ethyl-methylamino]-2-methyl-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)N(C)CCc1cccc(F)c1
InChIInChI=1S/C13H16FNO3/c1-9(13(17)18)12(16)15(2)7-6-10-4-3-5-11(14)8-10/h3-5,8-9H,6-7H2,1-2H3,(H,17,18)
InChIKeyAUXTZHZHPXWIOT-UHFFFAOYSA-N
XLogP1.55
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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CID 3159590
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CID 118722890
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CID 39244626
3-[Cyclopropanecarbonyl-[(3,4-difluorophenyl)methyl]amino]propanoic acid
CID 84589132
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CID 64254316
1-[Benzyl(methyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 12033415
1-[(4-Fluorophenyl)methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 62095074
2-[Benzyl(methyl)carbamoyl]-2,2-dimethylacetic acid
CID 82813259
Malonic acid dibenzylamide
CID 62231246
Methyl 3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-3-oxopropanoate
CID 46086843
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CID 60838318

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-fluorophenyl)ethyl-methylamino]-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-[2-(3-fluorophenyl)ethyl-methylamino]-2-methyl-3-oxopropanoic acid (CID 115164388) is 3-[2-(3-fluorophenyl)ethyl-methylamino]-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-[2-(3-fluorophenyl)ethyl-methylamino]-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-[2-(3-fluorophenyl)ethyl-methylamino]-2-methyl-3-oxopropanoic acid is CC(C(=O)O)C(=O)N(C)CCc1cccc(F)c1.
What is the InChIKey of 3-[2-(3-fluorophenyl)ethyl-methylamino]-2-methyl-3-oxopropanoic acid?
The InChIKey is AUXTZHZHPXWIOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3/c1-9(13(17)18)12(16)15(2)7-6-10-4-3-5-11(14)8-10/h3-5,8-9H,6-7H2,1-2H3,(H,17,18).
What are the key properties of 3-[2-(3-fluorophenyl)ethyl-methylamino]-2-methyl-3-oxopropanoic acid?
3-[2-(3-fluorophenyl)ethyl-methylamino]-2-methyl-3-oxopropanoic acid has a molecular weight of 253.27 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-fluorophenyl)ethyl-methylamino]-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 115164388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).