3-[methyl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]propanoic acid

C9H15F3N2O4 — CID 63833185

IUPAC3-[methyl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)NCCOCC(F)(F)F
InChIInChI=1S/C9H15F3N2O4/c1-14(4-2-7(15)16)8(17)13-3-5-18-6-9(10,11)12/h2-6H2,1H3,(H,13,17)(H,15,16)
InChIKeyQKUNKXQIVSKQFE-UHFFFAOYSA-N
MW272.22 g/mol
LogP0.68
Rot. Bonds7

About 3-[methyl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]propanoic acid

3-[methyl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]propanoic acid (PubChem CID 63833185) has the molecular formula C9H15F3N2O4 and a molecular weight of 272.22 g/mol. Its IUPAC name is 3-[methyl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]propanoic acid
PubChem CID63833185
Molecular FormulaC9H15F3N2O4
Molecular Weight272.22 g/mol
Exact Mass272.10
IUPAC Name3-[methyl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)NCCOCC(F)(F)F
InChIInChI=1S/C9H15F3N2O4/c1-14(4-2-7(15)16)8(17)13-3-5-18-6-9(10,11)12/h2-6H2,1H3,(H,13,17)(H,15,16)
InChIKeyQKUNKXQIVSKQFE-UHFFFAOYSA-N
XLogP0.68
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.22
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]propanoic acid?
The IUPAC name of 3-[methyl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]propanoic acid (CID 63833185) is 3-[methyl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]propanoic acid.
What is the SMILES notation for 3-[methyl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]propanoic acid?
The canonical SMILES for 3-[methyl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]propanoic acid is CN(CCC(=O)O)C(=O)NCCOCC(F)(F)F.
What is the InChIKey of 3-[methyl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]propanoic acid?
The InChIKey is QKUNKXQIVSKQFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2O4/c1-14(4-2-7(15)16)8(17)13-3-5-18-6-9(10,11)12/h2-6H2,1H3,(H,13,17)(H,15,16).
What are the key properties of 3-[methyl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]propanoic acid?
3-[methyl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]propanoic acid has a molecular weight of 272.22 g/mol, XLogP of 0.68, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]amino]propanoic acid is sourced from PubChem (CID 63833185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).