2-methyl-3-prop-2-enoxy-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid

C9H12F3NO4 — CID 167170354

IUPAC2-methyl-3-prop-2-enoxy-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid
SMILESC=CCOCC(C)(NC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C9H12F3NO4/c1-3-4-17-5-8(2,7(15)16)13-6(14)9(10,11)12/h3H,1,4-5H2,2H3,(H,13,14)(H,15,16)
InChIKeyLQHWRMZBXZQNRL-UHFFFAOYSA-N
MW255.19 g/mol
LogP0.71
Rot. Bonds6

About 2-methyl-3-prop-2-enoxy-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid

2-methyl-3-prop-2-enoxy-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid (PubChem CID 167170354) has the molecular formula C9H12F3NO4 and a molecular weight of 255.19 g/mol. Its IUPAC name is 2-methyl-3-prop-2-enoxy-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-prop-2-enoxy-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid
PubChem CID167170354
Molecular FormulaC9H12F3NO4
Molecular Weight255.19 g/mol
Exact Mass255.07
IUPAC Name2-methyl-3-prop-2-enoxy-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid
SMILESC=CCOCC(C)(NC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C9H12F3NO4/c1-3-4-17-5-8(2,7(15)16)13-6(14)9(10,11)12/h3H,1,4-5H2,2H3,(H,13,14)(H,15,16)
InChIKeyLQHWRMZBXZQNRL-UHFFFAOYSA-N
XLogP0.71
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.19
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-prop-2-enoxy-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid?
The IUPAC name of 2-methyl-3-prop-2-enoxy-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid (CID 167170354) is 2-methyl-3-prop-2-enoxy-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid.
What is the SMILES notation for 2-methyl-3-prop-2-enoxy-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid?
The canonical SMILES for 2-methyl-3-prop-2-enoxy-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid is C=CCOCC(C)(NC(=O)C(F)(F)F)C(=O)O.
What is the InChIKey of 2-methyl-3-prop-2-enoxy-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid?
The InChIKey is LQHWRMZBXZQNRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3NO4/c1-3-4-17-5-8(2,7(15)16)13-6(14)9(10,11)12/h3H,1,4-5H2,2H3,(H,13,14)(H,15,16).
What are the key properties of 2-methyl-3-prop-2-enoxy-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid?
2-methyl-3-prop-2-enoxy-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid has a molecular weight of 255.19 g/mol, XLogP of 0.71, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-prop-2-enoxy-2-[(2,2,2-trifluoroacetyl)amino]propanoic acid is sourced from PubChem (CID 167170354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).