2-methoxy-2-methyl-3-oxo-3-[3-(2,2,2-trifluoroethyl)anilino]propanoic acid

C13H14F3NO4 — CID 146136066

IUPAC2-methoxy-2-methyl-3-oxo-3-[3-(2,2,2-trifluoroethyl)anilino]propanoic acid
SMILESCOC(C)(C(=O)O)C(=O)Nc1cccc(CC(F)(F)F)c1
InChIInChI=1S/C13H14F3NO4/c1-12(21-2,11(19)20)10(18)17-9-5-3-4-8(6-9)7-13(14,15)16/h3-6H,7H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyOCXMPWRQOFKUOH-UHFFFAOYSA-N
MW305.25 g/mol
LogP2.22
Rot. Bonds5

About 2-methoxy-2-methyl-3-oxo-3-[3-(2,2,2-trifluoroethyl)anilino]propanoic acid

2-methoxy-2-methyl-3-oxo-3-[3-(2,2,2-trifluoroethyl)anilino]propanoic acid (PubChem CID 146136066) has the molecular formula C13H14F3NO4 and a molecular weight of 305.25 g/mol. Its IUPAC name is 2-methoxy-2-methyl-3-oxo-3-[3-(2,2,2-trifluoroethyl)anilino]propanoic acid.

Molecular Properties

Compound Name2-methoxy-2-methyl-3-oxo-3-[3-(2,2,2-trifluoroethyl)anilino]propanoic acid
PubChem CID146136066
Molecular FormulaC13H14F3NO4
Molecular Weight305.25 g/mol
Exact Mass305.09
IUPAC Name2-methoxy-2-methyl-3-oxo-3-[3-(2,2,2-trifluoroethyl)anilino]propanoic acid
SMILESCOC(C)(C(=O)O)C(=O)Nc1cccc(CC(F)(F)F)c1
InChIInChI=1S/C13H14F3NO4/c1-12(21-2,11(19)20)10(18)17-9-5-3-4-8(6-9)7-13(14,15)16/h3-6H,7H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyOCXMPWRQOFKUOH-UHFFFAOYSA-N
XLogP2.22
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.25
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-[3-(2,2,2-trifluoroethyl)phenyl]acetamide
CID 119333864
1,1-dimethyl-3-[3-(2,2,2-trifluoroethyl)phenyl]urea
CID 70150186
2-(methylamino)-N-[3-(2,2,2-trifluoroethyl)phenyl]acetamide;hydrochloride
CID 119801597
2,2-dimethyl-3-[3-(2,2,2-trifluoroethyl)phenyl]propanoic acid
CID 117404459
(2S)-2-amino-N-[3-(2,2,2-trifluoroethyl)phenyl]propanamide;hydrochloride
CID 119333857
methyl (2R)-2-methyl-3-[[3-(2,2,2-trifluoroethyl)phenyl]carbamoylamino]propanoate
CID 97048361
methyl N-[3-(2,2-dimethylpropyl)phenyl]carbamate
CID 149287034
2-methoxy-2-methyl-N-[3-(methylaminomethyl)phenyl]propanamide
CID 103021373
3-amino-2-methyl-N-[3-(2,2,2-trifluoroethyl)phenyl]butanamide
CID 120501532
N-[3-[(dimethylamino)methyl]phenyl]-2-methoxy-2-methylpropanamide
CID 113233308
N-[3-[(2,2-dimethylpropylamino)methyl]phenyl]-2,2,2-trifluoroacetamide
CID 61167213
2-[3-(2,2-dimethylpropanoylamino)phenyl]acetic acid
CID 28759434

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-2-methyl-3-oxo-3-[3-(2,2,2-trifluoroethyl)anilino]propanoic acid?
The IUPAC name of 2-methoxy-2-methyl-3-oxo-3-[3-(2,2,2-trifluoroethyl)anilino]propanoic acid (CID 146136066) is 2-methoxy-2-methyl-3-oxo-3-[3-(2,2,2-trifluoroethyl)anilino]propanoic acid.
What is the SMILES notation for 2-methoxy-2-methyl-3-oxo-3-[3-(2,2,2-trifluoroethyl)anilino]propanoic acid?
The canonical SMILES for 2-methoxy-2-methyl-3-oxo-3-[3-(2,2,2-trifluoroethyl)anilino]propanoic acid is COC(C)(C(=O)O)C(=O)Nc1cccc(CC(F)(F)F)c1.
What is the InChIKey of 2-methoxy-2-methyl-3-oxo-3-[3-(2,2,2-trifluoroethyl)anilino]propanoic acid?
The InChIKey is OCXMPWRQOFKUOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO4/c1-12(21-2,11(19)20)10(18)17-9-5-3-4-8(6-9)7-13(14,15)16/h3-6H,7H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 2-methoxy-2-methyl-3-oxo-3-[3-(2,2,2-trifluoroethyl)anilino]propanoic acid?
2-methoxy-2-methyl-3-oxo-3-[3-(2,2,2-trifluoroethyl)anilino]propanoic acid has a molecular weight of 305.25 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-2-methyl-3-oxo-3-[3-(2,2,2-trifluoroethyl)anilino]propanoic acid is sourced from PubChem (CID 146136066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).