2-methyl-3-oxo-3-[2-[4-(trifluoromethyl)phenyl]morpholin-4-yl]propanoic acid

C15H16F3NO4 — CID 122066523

IUPAC2-methyl-3-oxo-3-[2-[4-(trifluoromethyl)phenyl]morpholin-4-yl]propanoic acid
SMILESCC(C(=O)O)C(=O)N1CCOC(c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C15H16F3NO4/c1-9(14(21)22)13(20)19-6-7-23-12(8-19)10-2-4-11(5-3-10)15(16,17)18/h2-5,9,12H,6-8H2,1H3,(H,21,22)
InChIKeyWAOWTLQOXPKBFU-UHFFFAOYSA-N
MW331.29 g/mol
LogP2.33
Rot. Bonds3

About 2-methyl-3-oxo-3-[2-[4-(trifluoromethyl)phenyl]morpholin-4-yl]propanoic acid

2-methyl-3-oxo-3-[2-[4-(trifluoromethyl)phenyl]morpholin-4-yl]propanoic acid (PubChem CID 122066523) has the molecular formula C15H16F3NO4 and a molecular weight of 331.29 g/mol. Its IUPAC name is 2-methyl-3-oxo-3-[2-[4-(trifluoromethyl)phenyl]morpholin-4-yl]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-oxo-3-[2-[4-(trifluoromethyl)phenyl]morpholin-4-yl]propanoic acid
PubChem CID122066523
Molecular FormulaC15H16F3NO4
Molecular Weight331.29 g/mol
Exact Mass331.10
IUPAC Name2-methyl-3-oxo-3-[2-[4-(trifluoromethyl)phenyl]morpholin-4-yl]propanoic acid
SMILESCC(C(=O)O)C(=O)N1CCOC(c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C15H16F3NO4/c1-9(14(21)22)13(20)19-6-7-23-12(8-19)10-2-4-11(5-3-10)15(16,17)18/h2-5,9,12H,6-8H2,1H3,(H,21,22)
InChIKeyWAOWTLQOXPKBFU-UHFFFAOYSA-N
XLogP2.33
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.29
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(3,4-difluorophenyl)morpholin-4-yl]-2-methyl-3-oxopropanoic acid
CID 122065502
[(2R)-2-[4-(trifluoromethyl)phenyl]morpholin-4-yl]-(2,4,5-trimethoxyphenyl)methanone
CID 97350041
2-bromo-1-[2-(4-fluorophenyl)morpholin-4-yl]propan-1-one
CID 107904527
1-[2-oxo-2-[2-[4-(trifluoromethyl)phenyl]morpholin-4-yl]ethyl]cyclobutane-1-carboxylic acid
CID 120551770
(2R)-2-amino-1-[2-(4-fluorophenyl)morpholin-4-yl]propan-1-one;hydrochloride
CID 119112319
1-[2-(4-methoxyphenyl)morpholin-4-yl]-2-methylpropan-1-one
CID 110327157
4-[(2S)-4-acetylmorpholin-2-yl]benzoic acid
CID 167741837
4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-2-[4-(trifluoromethyl)phenyl]morpholine
CID 133449940
N-[1-[2-(4-fluorophenyl)morpholin-4-yl]-1-oxopropan-2-yl]benzamide
CID 55564010
1-[(2R)-2-[(2R)-2-[4-(trifluoromethyl)phenyl]morpholine-4-carbonyl]piperidin-1-yl]butan-1-one
CID 97350029
4-amino-1-[2-(4-chlorophenyl)morpholin-4-yl]-2-methylbutan-1-one
CID 80543163
(2S,3S)-2-amino-1-[2-(4-fluorophenyl)morpholin-4-yl]-3-methylpentan-1-one
CID 61165503

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-oxo-3-[2-[4-(trifluoromethyl)phenyl]morpholin-4-yl]propanoic acid?
The IUPAC name of 2-methyl-3-oxo-3-[2-[4-(trifluoromethyl)phenyl]morpholin-4-yl]propanoic acid (CID 122066523) is 2-methyl-3-oxo-3-[2-[4-(trifluoromethyl)phenyl]morpholin-4-yl]propanoic acid.
What is the SMILES notation for 2-methyl-3-oxo-3-[2-[4-(trifluoromethyl)phenyl]morpholin-4-yl]propanoic acid?
The canonical SMILES for 2-methyl-3-oxo-3-[2-[4-(trifluoromethyl)phenyl]morpholin-4-yl]propanoic acid is CC(C(=O)O)C(=O)N1CCOC(c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of 2-methyl-3-oxo-3-[2-[4-(trifluoromethyl)phenyl]morpholin-4-yl]propanoic acid?
The InChIKey is WAOWTLQOXPKBFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3NO4/c1-9(14(21)22)13(20)19-6-7-23-12(8-19)10-2-4-11(5-3-10)15(16,17)18/h2-5,9,12H,6-8H2,1H3,(H,21,22).
What are the key properties of 2-methyl-3-oxo-3-[2-[4-(trifluoromethyl)phenyl]morpholin-4-yl]propanoic acid?
2-methyl-3-oxo-3-[2-[4-(trifluoromethyl)phenyl]morpholin-4-yl]propanoic acid has a molecular weight of 331.29 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-oxo-3-[2-[4-(trifluoromethyl)phenyl]morpholin-4-yl]propanoic acid is sourced from PubChem (CID 122066523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).