2-methyl-3-oxo-3-[[3-(2,2,2-trifluoroethoxymethyl)phenyl]methylamino]propanoic acid

C14H16F3NO4 — CID 122066448

IUPAC2-methyl-3-oxo-3-[[3-(2,2,2-trifluoroethoxymethyl)phenyl]methylamino]propanoic acid
SMILESCC(C(=O)O)C(=O)NCc1cccc(COCC(F)(F)F)c1
InChIInChI=1S/C14H16F3NO4/c1-9(13(20)21)12(19)18-6-10-3-2-4-11(5-10)7-22-8-14(15,16)17/h2-5,9H,6-8H2,1H3,(H,18,19)(H,20,21)
InChIKeyPOVHGIUXBVFPTK-UHFFFAOYSA-N
MW319.28 g/mol
LogP2.10
Rot. Bonds7

About 2-methyl-3-oxo-3-[[3-(2,2,2-trifluoroethoxymethyl)phenyl]methylamino]propanoic acid

2-methyl-3-oxo-3-[[3-(2,2,2-trifluoroethoxymethyl)phenyl]methylamino]propanoic acid (PubChem CID 122066448) has the molecular formula C14H16F3NO4 and a molecular weight of 319.28 g/mol. Its IUPAC name is 2-methyl-3-oxo-3-[[3-(2,2,2-trifluoroethoxymethyl)phenyl]methylamino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-oxo-3-[[3-(2,2,2-trifluoroethoxymethyl)phenyl]methylamino]propanoic acid
PubChem CID122066448
Molecular FormulaC14H16F3NO4
Molecular Weight319.28 g/mol
Exact Mass319.10
IUPAC Name2-methyl-3-oxo-3-[[3-(2,2,2-trifluoroethoxymethyl)phenyl]methylamino]propanoic acid
SMILESCC(C(=O)O)C(=O)NCc1cccc(COCC(F)(F)F)c1
InChIInChI=1S/C14H16F3NO4/c1-9(13(20)21)12(19)18-6-10-3-2-4-11(5-10)7-22-8-14(15,16)17/h2-5,9H,6-8H2,1H3,(H,18,19)(H,20,21)
InChIKeyPOVHGIUXBVFPTK-UHFFFAOYSA-N
XLogP2.10
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.28
LogP ≤ 52.10
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-3-methoxy-N-[[3-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]propanamide;hydrochloride
CID 120993277
4-[[[3-(2,2,2-trifluoroethoxymethyl)phenyl]methylcarbamoylamino]methyl]benzoic acid
CID 122007469
N-methyl-1-[3-(2,2,2-trifluoroethoxymethyl)phenyl]methanamine
CID 62444453
1-[[3-(methoxymethyl)phenyl]methyl]-3-[(2R)-1-(2,2,2-trifluoroethoxy)propan-2-yl]urea
CID 94819665
1-benzyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea
CID 24664664
3-amino-2-methyl-3-phenyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]propanamide
CID 119699216
2-methyl-3-[(3-nitrophenyl)methylamino]-3-oxopropanoic acid
CID 114898347
(2R)-2-amino-N-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]propanamide;hydrochloride
CID 119289195
6-methyl-N-[[3-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]-3,4-dihydro-2H-pyran-5-carboxamide
CID 75389888
(2S,4S)-2-methyl-N-[[3-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]piperidine-4-carboxamide;hydrochloride
CID 120639790
2-methyl-N-[[3-[(2-methylpropanoylamino)methyl]phenyl]methyl]propanamide
CID 4168870
(2S)-2-amino-4-methyl-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]pentanamide;hydrochloride
CID 119699251

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-oxo-3-[[3-(2,2,2-trifluoroethoxymethyl)phenyl]methylamino]propanoic acid?
The IUPAC name of 2-methyl-3-oxo-3-[[3-(2,2,2-trifluoroethoxymethyl)phenyl]methylamino]propanoic acid (CID 122066448) is 2-methyl-3-oxo-3-[[3-(2,2,2-trifluoroethoxymethyl)phenyl]methylamino]propanoic acid.
What is the SMILES notation for 2-methyl-3-oxo-3-[[3-(2,2,2-trifluoroethoxymethyl)phenyl]methylamino]propanoic acid?
The canonical SMILES for 2-methyl-3-oxo-3-[[3-(2,2,2-trifluoroethoxymethyl)phenyl]methylamino]propanoic acid is CC(C(=O)O)C(=O)NCc1cccc(COCC(F)(F)F)c1.
What is the InChIKey of 2-methyl-3-oxo-3-[[3-(2,2,2-trifluoroethoxymethyl)phenyl]methylamino]propanoic acid?
The InChIKey is POVHGIUXBVFPTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO4/c1-9(13(20)21)12(19)18-6-10-3-2-4-11(5-10)7-22-8-14(15,16)17/h2-5,9H,6-8H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 2-methyl-3-oxo-3-[[3-(2,2,2-trifluoroethoxymethyl)phenyl]methylamino]propanoic acid?
2-methyl-3-oxo-3-[[3-(2,2,2-trifluoroethoxymethyl)phenyl]methylamino]propanoic acid has a molecular weight of 319.28 g/mol, XLogP of 2.10, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-oxo-3-[[3-(2,2,2-trifluoroethoxymethyl)phenyl]methylamino]propanoic acid is sourced from PubChem (CID 122066448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).