2-methoxy-4-[(2,2,2-trifluoroacetyl)amino]butanoic acid

C7H10F3NO4 — CID 131127978

IUPAC2-methoxy-4-[(2,2,2-trifluoroacetyl)amino]butanoic acid
SMILESCOC(CCNC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C7H10F3NO4/c1-15-4(5(12)13)2-3-11-6(14)7(8,9)10/h4H,2-3H2,1H3,(H,11,14)(H,12,13)
InChIKeyOQYIVFWEZUMZHQ-UHFFFAOYSA-N
MW229.15 g/mol
LogP0.15
Rot. Bonds5

About 2-methoxy-4-[(2,2,2-trifluoroacetyl)amino]butanoic acid

2-methoxy-4-[(2,2,2-trifluoroacetyl)amino]butanoic acid (PubChem CID 131127978) has the molecular formula C7H10F3NO4 and a molecular weight of 229.15 g/mol. Its IUPAC name is 2-methoxy-4-[(2,2,2-trifluoroacetyl)amino]butanoic acid.

Molecular Properties

Compound Name2-methoxy-4-[(2,2,2-trifluoroacetyl)amino]butanoic acid
PubChem CID131127978
Molecular FormulaC7H10F3NO4
Molecular Weight229.15 g/mol
Exact Mass229.06
IUPAC Name2-methoxy-4-[(2,2,2-trifluoroacetyl)amino]butanoic acid
SMILESCOC(CCNC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C7H10F3NO4/c1-15-4(5(12)13)2-3-11-6(14)7(8,9)10/h4H,2-3H2,1H3,(H,11,14)(H,12,13)
InChIKeyOQYIVFWEZUMZHQ-UHFFFAOYSA-N
XLogP0.15
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.15
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-4-[(2,2,2-trifluoroacetyl)amino]butanoic acid
CID 80538397
(2R)-2-methoxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;hydrochloride
CID 138683443
2,7-dimethoxyoctanedioic acid
CID 22717305
methyl 2-methoxybutanoate;2,2,2-trifluoroacetic acid
CID 87814494
2,2,2-trifluoro-N-[3-(methoxyamino)propyl]acetamide
CID 130627633
methyl 4-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 62734856
(2R)-4-amino-2-methoxybutanoic acid
CID 124508923
(2S)-2-methoxy-5-methylhexanoic acid
CID 158935693
2,2-dimethyl-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]propanamide
CID 108537712
2,2,2-trifluoroacetic acid;2-[(2,2,2-trifluoroacetyl)amino]ethyl carbamate
CID 175565689
2,2,2-trifluoro-N-(7-methyloctyl)acetamide
CID 62491646
2,2,2-trifluoro-N-(3-hydroxy-3-phenylpropyl)acetamide
CID 76624652

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[(2,2,2-trifluoroacetyl)amino]butanoic acid?
The IUPAC name of 2-methoxy-4-[(2,2,2-trifluoroacetyl)amino]butanoic acid (CID 131127978) is 2-methoxy-4-[(2,2,2-trifluoroacetyl)amino]butanoic acid.
What is the SMILES notation for 2-methoxy-4-[(2,2,2-trifluoroacetyl)amino]butanoic acid?
The canonical SMILES for 2-methoxy-4-[(2,2,2-trifluoroacetyl)amino]butanoic acid is COC(CCNC(=O)C(F)(F)F)C(=O)O.
What is the InChIKey of 2-methoxy-4-[(2,2,2-trifluoroacetyl)amino]butanoic acid?
The InChIKey is OQYIVFWEZUMZHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F3NO4/c1-15-4(5(12)13)2-3-11-6(14)7(8,9)10/h4H,2-3H2,1H3,(H,11,14)(H,12,13).
What are the key properties of 2-methoxy-4-[(2,2,2-trifluoroacetyl)amino]butanoic acid?
2-methoxy-4-[(2,2,2-trifluoroacetyl)amino]butanoic acid has a molecular weight of 229.15 g/mol, XLogP of 0.15, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[(2,2,2-trifluoroacetyl)amino]butanoic acid is sourced from PubChem (CID 131127978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).