3-[2-(4-fluoro-3-methylphenyl)ethyl-methylamino]-2-methyl-3-oxopropanoic acid

C14H18FNO3 — CID 115164377

IUPAC3-[2-(4-fluoro-3-methylphenyl)ethyl-methylamino]-2-methyl-3-oxopropanoic acid
SMILESCc1cc(CCN(C)C(=O)C(C)C(=O)O)ccc1F
InChIInChI=1S/C14H18FNO3/c1-9-8-11(4-5-12(9)15)6-7-16(3)13(17)10(2)14(18)19/h4-5,8,10H,6-7H2,1-3H3,(H,18,19)
InChIKeyUDQFREUCDZOYHA-UHFFFAOYSA-N
MW267.30 g/mol
LogP1.86
Rot. Bonds5

About 3-[2-(4-fluoro-3-methylphenyl)ethyl-methylamino]-2-methyl-3-oxopropanoic acid

3-[2-(4-fluoro-3-methylphenyl)ethyl-methylamino]-2-methyl-3-oxopropanoic acid (PubChem CID 115164377) has the molecular formula C14H18FNO3 and a molecular weight of 267.30 g/mol. Its IUPAC name is 3-[2-(4-fluoro-3-methylphenyl)ethyl-methylamino]-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[2-(4-fluoro-3-methylphenyl)ethyl-methylamino]-2-methyl-3-oxopropanoic acid
PubChem CID115164377
Molecular FormulaC14H18FNO3
Molecular Weight267.30 g/mol
Exact Mass267.13
IUPAC Name3-[2-(4-fluoro-3-methylphenyl)ethyl-methylamino]-2-methyl-3-oxopropanoic acid
SMILESCc1cc(CCN(C)C(=O)C(C)C(=O)O)ccc1F
InChIInChI=1S/C14H18FNO3/c1-9-8-11(4-5-12(9)15)6-7-16(3)13(17)10(2)14(18)19/h4-5,8,10H,6-7H2,1-3H3,(H,18,19)
InChIKeyUDQFREUCDZOYHA-UHFFFAOYSA-N
XLogP1.86
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[2-(4-fluoro-3-methylphenyl)ethyl-methylamino]-2-methyl-3-oxopropanoic acid 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

3-Oxo-3-(4-(2-(trifluoromethyl)phenyl)piperidin-1-yl)propanoic acid
CID 118722890
3-[(3,4-Difluorophenyl)methyl-propanoylamino]propanoic acid
CID 84589176
1-[(4-Fluorophenyl)methyl-methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 62095074
2-[Benzyl(methyl)carbamoyl]-2,2-dimethylacetic acid
CID 82813259
Methyl 3-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-3-oxopropanoate
CID 46086843
(2S)-2-methyl-3-[methyl-[2-(3-methylphenyl)acetyl]amino]propanoic acid
CID 94420224
2-Methyl-3-oxo-3-[2-(3-phenylpropyl)piperidin-1-yl]propanoic acid
CID 122066644
3-[[(1S)-2,3-dihydro-1H-inden-1-yl]methyl-methylamino]-2,2-dimethyl-3-oxopropanoic acid
CID 164634332
3-[4-(3-Fluorophenyl)piperidin-1-yl]propanoic acid
CID 19847315
3-[4-(4-Fluorophenyl)piperidin-1-yl]propanoic acid
CID 19847317
2-methyl-N-(4-fluoro-benzyl)-malonamic acid
CID 44541626
3-[2-(2-Fluorophenyl)ethylamino]-3-oxopropanoic acid
CID 62230576

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-fluoro-3-methylphenyl)ethyl-methylamino]-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-[2-(4-fluoro-3-methylphenyl)ethyl-methylamino]-2-methyl-3-oxopropanoic acid (CID 115164377) is 3-[2-(4-fluoro-3-methylphenyl)ethyl-methylamino]-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-[2-(4-fluoro-3-methylphenyl)ethyl-methylamino]-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-[2-(4-fluoro-3-methylphenyl)ethyl-methylamino]-2-methyl-3-oxopropanoic acid is Cc1cc(CCN(C)C(=O)C(C)C(=O)O)ccc1F.
What is the InChIKey of 3-[2-(4-fluoro-3-methylphenyl)ethyl-methylamino]-2-methyl-3-oxopropanoic acid?
The InChIKey is UDQFREUCDZOYHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO3/c1-9-8-11(4-5-12(9)15)6-7-16(3)13(17)10(2)14(18)19/h4-5,8,10H,6-7H2,1-3H3,(H,18,19).
What are the key properties of 3-[2-(4-fluoro-3-methylphenyl)ethyl-methylamino]-2-methyl-3-oxopropanoic acid?
3-[2-(4-fluoro-3-methylphenyl)ethyl-methylamino]-2-methyl-3-oxopropanoic acid has a molecular weight of 267.30 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-fluoro-3-methylphenyl)ethyl-methylamino]-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 115164377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).